Simulation of Self-Assembly
Lead Research Organisation:
University of Cambridge
Department Name: Chemistry
Abstract
The assembly of nanoscale materials and devices with useful structural, mechanical and electrical properties presents a great challenge for the future. A very promising approach is offered by self-assembly processes, in which nanoscopic or colloidal building blocks combine spontaneously to form ordered structures. While top-down approaches to assembly become increasingly challenging on small length scales, self-assembly offers a bottom-up approach which circumvents many of these difficulties.Biological systems display an astonishing variety of ordered and precise self-assembly processes. For example, the process of virus replication involves the assembly of hundreds of proteins to form highly symmetric shells called capsids. Such systems provide inspiring examples of the level of control possible in self-assembly. Future applications in nanotechnology are likely to require this level of sophisticated control in order to form precisely ordered structures, with specific chemical and physical properties of technological importance.To achieve such targets will require not only experimental advances in the synthesis of the building blocks for self-assembly, but also a deep theoretical understanding of the fundamental principles of self-assembly and the design rules for creating new self-assembling materials with useful structural, electronic, or optoelectronic properties. Computer simulation provides the tools for discovering these design principles, for example through direct visualization of the microscopic mechanisms of self-assembly. However, in many cases there is a large gap in length and time scales between the systems it is feasible to study computationally, and those of interest to experimentalists. The principal aim of the current project is to develop a variety of new computational tools that are required to overcome these obstacles to simulating self-assembly, and to apply them to understand the structures, thermodynamics and dynamics of both biological and synthetic self-assembling systems. To this end, we have assembled an experienced team with complementary research skills in the fields of structure analysis and optimisation, development of potential and free energy models, dynamics, thermodynamics, landscape analysis and visualisation.Our project involves several interdependent themes. One key aim is to understand and control size selection for self-assembling shells, helices and other interesting morphologies, including knotted topologies. Here we will employ direct simulation, and seek to explain the observed behaviour using a new method for visualising the complex landscape corresponding to favourable structures, kinetic traps, and the pathways that link them. We will combine two existing methods for studying rare events to exploit the best features of each one in a hybrid approach, where geometry optimisation is used to identify the pathways, and reaction rates are evaluated accurately using detailed dynamics. We also aim to simulate nucleation and crystallisation of bulk phases with interesting structures, which might exhibit novel properties of technological importance. Here we would predict the organisation of bulk phases along with the corresponding phase diagrams. A key objective of this project is to predict suitable building blocks for self-assembly of structures with specific properties at a coarse-grained level. By discovering the critical interparticle forces that determine the outcome of the self-assembly process we will guide new experiments. Here we need to define parameters such as the shape of the particles and the way they bind together. We will also investigate hierarchical self-assembly, where structures that form in the first step are used as the building blocks for subsequent steps in the creation of even larger and potentially more complex materials. This investigation will suggest experimental routes to multi-component nanoscale structures.
Planned Impact
This project addresses a key area identified by the 2009 International Review of UK Chemistry as 'in need of emphasis and encouragement', recommending `Integration of computational chemistry (Need to enhance the participation of theory and computation especially in areas that involve energy, materials and health applications)'. In the area of human health, for example, a deeper understanding of self-assembly pathways will provide guiding principles for interfering with, disrupting, and potentially controlling such paths in amyloid formation associated with neurodegenerative diseases, and in the context of viral replication. The materials science aspects of the project will also have impact on society, as they may lead to the design of improved liquid crystal systems for device applications. Our research has the potential to expand the use of computer simulation in industrial applications concerned with developing new drugs and materials. We have active collaborations with leading experimental groups in self-assembly, and direct contacts with industry. Understanding the design principles for creating new self-assembling materials with specific properties will directly benefit UK industry. Advances in methodology will also find applications in pharmaceutical research, including ongoing partnerships with Evotec OAI and Eli Lilly. The programme is also directly relevant to a new consortium involving Syngenta and Unilever. We plan to interact directly with experimentalists and industrial scientists who are interested in simulating and designing self-assembling systems. The exploitation and protection of any results with commercial potential deriving from the project will be handled through the Research Services Divisions of the Universities of Cambridge, Oxford and Birmingham, which have considerable experience in this area. A project currently under development with Eli Lilly would facilitate direct knowledge transfer to industry. The Programme will provide excellent professional training for the PDRAs and PhD students to be appointed, allowing them to gain additional, valuable research-specific and generic skills. All participants will benefit significantly from working in strong research groups with strong links to experimental groups and to industry. The regular meetings to be held between the participants, and exchanges between the research groups will also benefit the PDRAs and PhDs. They will also gain valuable experience of writing up their research for publication and presenting it at national and international conferences. Results will be published in high profile, peer-reviewed journals. [The applicants have an excellent track record in publishing in such journals, with 12 papers in Nature, 8 in Science and 63 in Physical Review Letters to date.] Appropriate funding is requested to attend important national and international conferences to disseminate results. During the course of the Programme, several articles will also be written for publication in general science journals and we undertake to increase the public understanding of science through giving public lectures. We will provide online web-based access to data that may be useful to other researchers. For example, new structural data will be deposited in the Cambridge Cluster Database (http://www-wales.ch.cam.ac.uk/CCD.html), which is a web resource that is now exploited by many research groups around the world. All the computer codes that we develop will be made available for use under the Gnu public software licence (GPL). The applicants are all experienced in disseminating such programs and providing documentation and support. Separate web sites will be developed for the current project, both for our own internal data exchange, and to provide specific documentation and example input and output for self-assembly simulations.
Organisations
Publications
Snodin BE
(2015)
Introducing improved structural properties and salt dependence into a coarse-grained model of DNA.
in The Journal of chemical physics
Snodin BEK
(2019)
Coarse-grained modelling of the structural properties of DNA origami.
in Nucleic acids research
Somani S
(2015)
Equilibrium molecular thermodynamics from Kirkwood sampling.
in The journal of physical chemistry. B
Sridhar A
(2019)
Chromatin Structure Regulation by an Epigenetic Switch Tuning the Flexibility of the H1 C-Terminal Domain
in Biophysical Journal
Srinivas N
(2013)
On the biophysics and kinetics of toehold-mediated DNA strand displacement
in Nucleic Acids Research
Staneva I
(2015)
The role of non-specific interactions in a patchy model of protein crystallization.
in The Journal of chemical physics
Tito N
(2016)
Switch-like surface binding of competing multivalent particles
in The European Physical Journal Special Topics
Description | Design principles for self assembly of NOVEL complex materials. We have found that the kinetics of formation of DNA brick structures (i.e. ordered structures consisting of hundreds or thousands of distinct (DNA) building blocks, is fundamentally different from the way in which DNA origami structures form. These finding explain why different experimental protocols are needed to form both cases of structures. |
Exploitation Route | Academic: inspires new research & publications. Inspires new routes to materials design. |
Sectors | Chemicals,Healthcare |
URL | http://www-selfassembly.ch.cam.ac.uk |
Description | The numerical results have been used to inform experimental groups in Chemistry (Barker, Jackson, Duer, Hunter) and Physics (Friend,Eiser) about the design of self assembling structures. The experimental research is now ongoing. Our work on the design of DNA brick structures has been validated in experiments by the group of Smith at the Fraunhofer Institute in Leipzig: PNAS, 115, E5877-E5886 (2018). In addition, over 2500 articles (excluding self citations) have cited our work. |
Sector | Education |
Impact Types | Societal |
Description | E-infrastructure SAT |
Geographic Reach | National |
Policy Influence Type | Participation in a guidance/advisory committee |
Impact | Member of EPSRC Research Infrastructure E-Infrastructure Strategic Advisory Team (2014-17). Involved in Balancing Capability process, with respect o E-infrastructure and feedback to Research Infrastructure. |
URL | https://www.epsrc.ac.uk/research/ourportfolio/themes/researchinfrastructure/ |
Title | oxDNA |
Description | The simulation code for our coarse-grained model of DNA, oxDNA, is available online for anyone to download and use. This grant has contributed in part to the development of this model and the associated simulation code. In particular, an improved version of the model (termed oxDNA2) was released in 2015. |
Type Of Material | Improvements to research infrastructure |
Year Produced | 2013 |
Provided To Others? | Yes |
Impact | This code has been downloaded and used by many research groups around the world. For example, there are now over 80 publications that have used the oxDNA model (an up-to-date list is on the oxDNA web-site), and these involve over twenty non-Oxford groups who use the code. |
URL | http://dna.physics.ox.ac.uk |
Title | Research data supporting 'Direct observation and rational design of nucleation behavior in addressable self-assembly' |
Description | Numerical data plotted in the paper's figures and the underlying raw experimental data. |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
Title | Research data supporting 'Investigating the role of boundary bricks in DNA brick self-assembly' |
Description | Structures and simulation data corresponding to target structures with boundary bricks |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Description | Appointment as Expert Reviewer for PRACE |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | Yes |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Appointment as Expert Reviewer for PRACE, the Partnership for Advanced Computing in Europe . Awarding Body - Partnership for Advanced Computing in Europe, Name of Scheme - Partnership for Advanced Computing in Europe |
Year(s) Of Engagement Activity | 2014 |
Description | Appointment to EPSRC RI-e-Infrastructure Strategic Advisory Team |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Appointment to EPSRC RI-e-Infrastructure Strategic Advisory Team . Awarding Body - EPSRC, Name of Scheme - RI-e-Infrastructure Strategic Advisory Team |
Year(s) Of Engagement Activity | 2014 |
Description | Benchmarking global minimisation algorithms |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Energy Landscapes, Obergurgl, Austria. European Science Foundation Research Conference - Poster Presentation |
Year(s) Of Engagement Activity | 2012 |
Description | Combining GA-DFT Global Optimisation and Experiment to Determine the Structures of Gas Phase Metal Clusters |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Presentation on Global Optimization. Workshop on Global Optimisation |
Year(s) Of Engagement Activity | 2013 |
Description | Controlling Crystal Nucleation: Order Through Disorder |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Lecture on crystal nucleation. Talk at IMAC, Singapore |
Year(s) Of Engagement Activity | 2011 |
Description | Cooperative effect in the self-assembly of DNA-coated colloids |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Lecture on DNA-coated colloids. Talk at the University of Nanjing, China |
Year(s) Of Engagement Activity | 2011 |
Description | Crystallisation in the potential energy landscape |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Energy Landscapes, Obergurgl, Austria. European Science Foundation Research Conferences |
Year(s) Of Engagement Activity | 2012 |
Description | DNA, patchy particles and protein complexes |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Regional |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Lecture on DNA, patchy particles and protein complexes. Biophysics seminar, University of Oxford |
Year(s) Of Engagement Activity | 2011 |
Description | DNA-coated colloids: from materials design to drug delivery? |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Regional |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Lecture on DNA-coated colloids. Talk at the Oxford Biochemical Society |
Year(s) Of Engagement Activity | 2011 |
Description | Defect motifs on constant mean curvature surfaces |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Energy Landscapes, Obergurgl, Austria. European Science Foundation Research Conference - Poster presentation |
Year(s) Of Engagement Activity | 2012 |
Description | Direct DFT global optimization using a genetic algorithm: comparing theory and experiment |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Presentation on Direct DFT global optimization. Energy Landscapes meeting in Telluride, Colorado USA |
Year(s) Of Engagement Activity | 2013 |
Description | Energy Landscapes and the Structure and Dynamics of Biomolecules |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Reserch talk on Energy Landscapes and the Structure and Dynamics of Biomolecules. Huenfeld, Germany, Joint Meeting of the British and German Biophysical Society |
Year(s) Of Engagement Activity | 2013 |
Description | Energy Landscapes for Biological Molecules Under Non-Natural Conditions |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Presentation about Energy Landscapes for Biological Molecules Under Non-Natural Conditions. University of Stuttgart, CECAM meeting: Biological Molecules Under Non-Natural Conditions |
Year(s) Of Engagement Activity | 2014 |
Description | Energy Landscapes for Biomolecular Folding and Assembly |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Talk about Energy Landscapes for Biomolecular Folding and Assembly. Talk at Bad Honnef, WE-Heraeus-Seminar: Physics of Biomolecular Folding and Assembly |
Year(s) Of Engagement Activity | 2014 |
Description | Energy landscape mapping and global optimisation for metal clusters and nanoalloys |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Energy Landscapes, Obergurgl, Austria. European Science Foundation Research Conference |
Year(s) Of Engagement Activity | 2012 |
Description | Energy landscape visualisation |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Presentation on Energy landscape visualisation. Energy Landscapes: Structure, Dynamics and Exploration Algorithms meeting (Telluride, Colorado USA) |
Year(s) Of Engagement Activity | 2013 |
Description | Energy landscapes and tunneling splittings for water clusters |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Research talk on energy landscapes and tunneling splittings for water clusters. Indianapolis, 246th American Chemical Society Meeting: Water and Hydration |
Year(s) Of Engagement Activity | 2013 |
Description | Energy landscapes for folded and misfolded proteins |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | CECAM Workshop on Anchoring Simulations to Experiments: Challenges for Understanding and Treating Alzheimer's Disease. |
Year(s) Of Engagement Activity | 2012 |
Description | Energy landscapes for soft matter |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Talk about Energy landscapes for soft matter. Talk at meeting in Durham, Energy Landscapes: From Single Molecules to Soft Matter |
Year(s) Of Engagement Activity | 2014 |
Description | Energy landscapes in molecular science |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Presentation about Energy landscapes in molecular science. Nagoya University, Japan, research seminar |
Year(s) Of Engagement Activity | 2014 |
Description | Energy landscapes of cyclic and acyclic peptides |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Presentation on energy landscapes of cyclic and acyclic peptides. Energy Landscapes: Structure, Dynamics and Exploration Algorithms meeting in Telluride, Colorado USA |
Year(s) Of Engagement Activity | 2013 |
Description | Energy landscapes of cyclic peptides |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Energy Landscapes, Obergurgl, Austria. European Science Foundation Research Conference - Poster presentation |
Year(s) Of Engagement Activity | 2012 |
Description | Energy landscapes: From molecules to nanodevices |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Lecture on energy landscape. Seminar at the ICAMS centre, Bochum |
Year(s) Of Engagement Activity | 2012 |
Description | Entropy and the self-assembly of DNA-functionalised particles |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Talk on entropy and DNA-coated colloids. RSC Prize Lecture, Dept of Chemistry, St Andrews University RSC Prize Lecture, Dept of Chemistry, St Andrews University |
Year(s) Of Engagement Activity | 2011 |
Description | Entropy, order and disorder |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Public/other audiences |
Results and Impact | presentation on entropy, order and disorder. Celebration of the 60th Anniversary of the Asakura-Oosawa Theory, Nagoya University |
Year(s) Of Engagement Activity | 2014 |
Description | Exploiting symmetry in the global optimisation of atomic clusters |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Presentation about global optimisation of atomic clusters. EUROPT Workshop on Advances in Continuous Optimization |
Year(s) Of Engagement Activity | 2013 |
Description | Exploring Energy Landscapes of Cyclic Peptides |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Presentation on Exploring Energy Landscapes of Cyclic Peptides. Joint Programme grant meeting: Self Assembly of Bioinspired Materials |
Year(s) Of Engagement Activity | 2013 |
Description | Exploring Energy Landscapes: From Molecules to Nanodevices |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Talk about Exploring Energy Landscapes. Ontake, Japan: International Workshop on Computational Biomolecular Science |
Year(s) Of Engagement Activity | 2014 |
Description | Exploring Energy Landscapes: From Molecules to Nanodevices |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Resarch talk on Exploring Energy Landscapes: From Molecules to Nanodevices. Harvard University, Boston USA, Institute for Applied Computational Science Lecture |
Year(s) Of Engagement Activity | 2013 |
Description | Exploring Energy Landscapes: From Molecules to Nanodevices |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Talk about Exploring Energy Landscapes: From Molecules to Nanodevices. Bioinformatics Institute (BII) A*STAR, Singapore, research seminar |
Year(s) Of Engagement Activity | 2013 |
Description | Exploring Energy Landscapes: From Molecules to Nanodevices |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Research talk on Exploring Energy Landscapes: From Molecules to Nanodevices. Harvard University, Boston USA, Widely Applied Mathematics Lecture |
Year(s) Of Engagement Activity | 2013 |
Description | Exploring Energy Landscapes: From Molecules to Nanodevices |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Research talk on Exploring Energy Landscapes: From Molecules to Nanodevices. Three hours of tutorial lectures on energy landscapes. Dresden, Germany, DYSPB13: From Dynamics to Statistical Physics and Back |
Year(s) Of Engagement Activity | 2013 |
Description | Exploring energy landscapes with explicit and implicit water |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Research talk on exploring energy landscapes with explicit and implicit water. Lausanne, CECAM meeting: Coupling Between Protein, Water, and Lipid dynamics |
Year(s) Of Engagement Activity | 2013 |
Description | Exploring energy landscapes: From molecules to nanodevices |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Lecture on energy landscape. CECAM workshop on Simulation in Electric Fields |
Year(s) Of Engagement Activity | 2011 |
Description | Exploring the energy landscapes of cyclic peptides |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Presentation on energy landscapes. |
Year(s) Of Engagement Activity | 2013 |
Description | Exploring the self-assembly of complex objects |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Lecture on self-assembly. Complexity Forum, University of Warwick |
Year(s) Of Engagement Activity | 2011 |
Description | Free energy landscapes for DNA self-assembly |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Energy Landscapes, Obergurgl, Austria. European Science Foundation Research Conference |
Year(s) Of Engagement Activity | 2012 |
Description | From van der Waals to protein crystallisation |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Lecture on protein crystallisation. Talk at the Cambridge Philosophical Society Talk at the Cambridge Philosophical Society |
Year(s) Of Engagement Activity | 2010 |
Description | Global optimisation by basin-hoping |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Regional |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Talk on Global optimisation by basin-hoping. Imperical College London: Workshop on Global Optimisation |
Year(s) Of Engagement Activity | 2014 |
Description | Hinshelwood Lectures |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Hinshelwood Lectures, series of 6 lectures given at Department of Chemistry, Oxford University. increased collaboration with UK colleagues |
Year(s) Of Engagement Activity | 2013 |
Description | Invited Lecture - Institute for Advanced Studies, University of Birmingham (13 July 2017) |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Invited Lecture - "Energy Landscapes of Nano-hydrated Anions" at workshop "New Frontiers in Colloid Science", Institute for Advanced Studies, University of Birmingham (13-14 July 2017). Postgraduate and professional audience. Questions and discussions followed the lecture. |
Year(s) Of Engagement Activity | 2017 |
URL | http://www.birmingham.ac.uk/research/activity/ias/workshops/2017/New-Frontiers-in-Colloid-Science.as... |
Description | Modelling selectivity and coupling in protein-substrate binding |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | CECAM Workshop on Design of Self-Assembling Materials, Vienna. |
Year(s) Of Engagement Activity | 2012 |
Description | Multivalency: Why one plus one is not two |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Postgraduate students |
Results and Impact | Research talk on multivalency. ICMS Outreach SYmposium, Eindhoven |
Year(s) Of Engagement Activity | 2014 |
Description | New Methodology for exploring energy landscapes |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Talk on New Methodology for exploring energy landscapes. Telluride: Energy Landscapes Workshop |
Year(s) Of Engagement Activity | 2013 |
Description | New developments in energy landscape theory |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Resarch talk on New developments in energy landscape theory. Boston University, USA, Physical Chemistry Seminar |
Year(s) Of Engagement Activity | 2013 |
Description | Numerical study of DNA-functionalised particles |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Lecture on DNA-coated colloids. Talk at the Department of Chemistry, Imperial College London |
Year(s) Of Engagement Activity | 2011 |
Description | Numerical study of DNA-functionalised particles |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Lecture on DNA-coated colloids. Talk at Departmental of Materials Science and Engineering, Sheffield University |
Year(s) Of Engagement Activity | 2011 |
Description | Numerical study of DNA-functionalised particles |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Public/other audiences |
Results and Impact | Lecture on DNA-coated colloids. RSC Prize Lecture, University of Bristol |
Year(s) Of Engagement Activity | 2011 |
Description | Potential energy landscape theory and applications |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Research talk on Potential energy landscape theory and applications. Grenoble, Molecular Processes for Astronomy, COST Training School, IPAG |
Year(s) Of Engagement Activity | 2013 |
Description | Rare event dynamics: efficient calculations using geometry optimisation |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Talk about Rare event dynamics. Modeling Rare Events in Complex Physical Systems, NUS Singapore |
Year(s) Of Engagement Activity | 2013 |
Description | Self-assembly for patchy particles and DNA |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Presentation about self-assembly for patchy particles. CECAM workshop |
Year(s) Of Engagement Activity | 2013 |
Description | Self-assembly of a colloidal tetrastack |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | CECAM Workshop on Design of Self-Assembling Materials, Vienna. |
Year(s) Of Engagement Activity | 2012 |
Description | Self-assembly of cyclic peptide nanotubes |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Presentation on Self-assembly of cyclic peptide nanotubes. Conference, Theory of Atomic and Molecular Clusters VII |
Year(s) Of Engagement Activity | 2013 |
Description | Soft Matter - an introduction |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Postgraduate students |
Results and Impact | Talk during Solutions in the Spring Advances school in soft condensed matter. Solutions in the Spring, IoP School, Cambridge |
Year(s) Of Engagement Activity | 2014 |
Description | Structure prediction for biomolecules |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Talk about structure prediction for biomolecules. Talk at Paris workshop on Global Optimisation for Biomolecules |
Year(s) Of Engagement Activity | 2014 |
Description | Structure prediction, thermodynamics and kinetics from geometry optimisation |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Talk about Structure prediction, thermodynamics and kinetics . Presentation at Institute for Molecular Science, Okazaki, Japan, research seminar |
Year(s) Of Engagement Activity | 2013 |
Description | Structure prediction, thermodynamics, and kinetics of CB-guest complexes |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Talk about Structure prediction, thermodynamics, and kinetics of CB-guest complexes. |
Year(s) Of Engagement Activity | 2014 |
Description | The Unexpected Side of Entropy |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Public/other audiences |
Results and Impact | Lecture on entropy. Joseph Hirschfelder Prize Lecture I, Dept of Chemistry, U Wisconsin at Madison Joseph Hirschfelder Prize Lecture I, Dept of Chemistry, U Wisconsin at Madison |
Year(s) Of Engagement Activity | 2011 |
Description | The effect of demixing and wetting on crystal nucleation |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Lecture on crystal nucleation. Talk at the University of Tuebingen |
Year(s) Of Engagement Activity | 2010 |
Description | The energy landscapes perspective: theory and simulation of novel materials |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Presentation on the energy landscapes perspective. Cambridge, presentation to AIMR, Tohoku University Materials Research group |
Year(s) Of Engagement Activity | 2013 |
Description | The ordering force of Henk Lekkerkerker |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Public/other audiences |
Results and Impact | Lecture in honour of Prof. Henk Lekkerkerker. Lekkerkerker Symposium, Netherlands Academy of Sciences, Amsterdam, The Netherlands |
Year(s) Of Engagement Activity | 2011 |
Description | The potential energy landscape perspective |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Talk on The potential energy landscape perspective Research seminar at Institute for Molecular Science, Okazaki, Japan |
Year(s) Of Engagement Activity | 2014 |
Description | The unexpected side of Entropy |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Research talk about entropy, WAM seminar, Harvard University. WAM seminar, Harvard University increased US collaboration |
Year(s) Of Engagement Activity | 2013 |
Description | The unexpected side of Entropy |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Other academic audiences (collaborators, peers etc.) |
Results and Impact | Seminar talk with title "The unexpected side of Entropy". Physics of Fluids seminar, Twente University increased international collaboration |
Year(s) Of Engagement Activity | 2013 |
Description | The unexpected side of Entropy |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Public/other audiences |
Results and Impact | Lecture on entropy. RSC Prize Lecture University College London |
Year(s) Of Engagement Activity | 2011 |
Description | The unexpected side of Entropy |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Research talk about the unexpected side of Entropy. Research talk in Department of Chemistry, University of Glasgow |
Year(s) Of Engagement Activity | 2013 |
Description | The unexpected side of entropy |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Lecture on entropy. Mulliken Lecture, U. Chicago |
Year(s) Of Engagement Activity | 2011 |
Description | The unexpected side of entropy |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Lecture on entropy. Talk at the Dept of Chemical Engineering, BUCT, Beijing, China |
Year(s) Of Engagement Activity | 2011 |
Description | Theory and simulation of Protein Fold and Function |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Talk about Theory and simulation of Protein Fold and Function. Talk in Annecy, LAPTH workshop: Effect of Robustness and Plasticity on Protein Fold and Function |
Year(s) Of Engagement Activity | 2014 |
Description | Van der Waals, Kamerlingh Onnes and protein crystal nucleation |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Public/other audiences |
Results and Impact | Lecture on nucleation. Fritz London Lecture, Duke University, USA Fritz London Lecture, Duke University, USA |
Year(s) Of Engagement Activity | 2011 |
Description | Van der Waals, Kamerlingh Onnes and Protein Crystal Nucleation |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Public/other audiences |
Results and Impact | Lecture on crystal nucleation. Joseph Hirschfelder Prize Lecture II, Dept of Chemistry, U Wisconsin at Madison Joseph Hirschfelder Prize Lecture II, Dept of Chemistry, U Wisconsin at Madison |
Year(s) Of Engagement Activity | 2011 |
Description | Visualisation of energy landscapes |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Participants in your research and patient groups |
Results and Impact | Energy Landscapes, Obergurgl, Austria. European Science Foundation Research Conference - Poster presentation |
Year(s) Of Engagement Activity | 2012 |