Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics.
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ABSTRACT:
SUBMITTER: Yin J
PROVIDER: S-EPMC4664157 | biostudies-literature | 2015 Aug
REPOSITORIES: biostudies-literature
Publications
Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics.
Yin Jian J Fenley Andrew T AT Henriksen Niel M NM Gilson Michael K MK
The journal of physical chemistry. B 20150805 32
Improving the capability of atomistic computer models to predict the thermodynamics of noncovalent binding is critical for successful structure-based drug design, and the accuracy of such calculations remains limited by nonoptimal force field parameters. Ideally, one would incorporate protein-ligand affinity data into force field parametrization, but this would be inefficient and costly. We now demonstrate that sensitivity analysis can be used to efficiently tune Lennard-Jones parameters of aque ...[more]
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