Protein-ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange-correlation functional. (2021)

First Author: Gundelach L
Attributed to:  Support for the UKCP consortium funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1039/d1cp00206f

PubMed Identifier: 33885089

Publication URI: http://europepmc.org/abstract/MED/33885089

Type: Journal Article/Review

Volume: 23

Parent Publication: Physical chemistry chemical physics : PCCP

Issue: 15

ISSN: 1463-9076