Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields.
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ABSTRACT:
SUBMITTER: Cole DJ
PROVIDER: S-EPMC6644397 | biostudies-literature | 2019 Jul
REPOSITORIES: biostudies-literature
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Computation of protein-ligand binding free energies using quantum mechanical bespoke force fields.
Cole Daniel J DJ Cabeza de Vaca Israel I Jorgensen William L WL
MedChemComm 20190227 7
A quantum mechanical bespoke molecular mechanics force field is derived for the L99A mutant of T4 lysozyme and used to compute absolute binding free energies of six benzene analogs to the protein. Promising agreement between theory and experiment highlights the potential for future use of system-specific force fields in computer-aided drug design. ...[more]
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