Journal ArticleDOI
Dynamics and design of enzymes and inhibitors
Chung F. Wong,J. Andrew McCammon +1 more
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This article is published in Journal of the American Chemical Society.The article was published on 1986-06-01. It has received 223 citations till now. The article focuses on the topics: Enzyme.read more
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Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system.
Pnina Dauber-Osguthorpe,Victoria A. Roberts,David J. Osguthorpe,Jon Wolff,Monique Genest,Arnold T. Hagler +5 more
TL;DR: The differences between the active site of all‐atom minimized structure and the experimental structure are similar to differences observed between crystal structures of the same protein.
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Ion-water interaction potentials derived from free energy perturbation simulations
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Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
TL;DR: In this article, the reaction field model is extended to include higher-order electrostatic interactions, and two new and efficient implementations of the polarizable continuum model (PCM) are described, which allow a more realistic specification of the solute cavity as well as infinite order electrostatics, and compare theoretical results to the experimentally known conformational equilibrium between syn and anti forms of furfuraldehyde and the C−C rotational barrier of (2-nitrovinyl)amine.
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Electrostatic Basis for Enzyme Catalysis
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Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations
TL;DR: In this paper, a simple, general and numerically stable approach for avoiding the singularities which generally occur when atoms or interaction sites are created or annihilated in free energy calculations based on computer simulations is presented.