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