(Q57875520)

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Calculation of free‐energy differences from computer simulations of initial and final states

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Calculation of free‐energy differences from computer simulations of initial and final states (English)

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Gerhard Hummer

1

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Attila Szabo

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2

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English

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publication date

August 1996

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published in

Journal of Chemical Physics

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volume

105

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2004-2010

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issue

5

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Free Energy of Ionic Hydration

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Some Modified Matrix Eigenvalue Problems

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Calculations of antibody-antigen interactions: microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603

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Electron transfers in chemistry and biology

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Computer Simulations of Electron-Transfer Reactions in Solution and in Photosynthetic Reaction Centers

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Chromophore-protein interactions and the function of the photosynthetic reaction center: a molecular dynamics study.

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pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model

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Electrostatic calculations of amino acid titration and electron transfer, Q-AQB-->QAQ-B, in the reaction center

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Microscopic formulation of Marcus’ theory of electron transfer

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Monte Carlo study of free energy of hydration for Li+, Na+, K+, F−, and Cl− with ab initio potentials

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Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process

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On the calculation of pKas in proteins

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Intrinsic pKas of ionizable residues in proteins: an explicit solvent calculation for lysozyme

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10.1063/1.472068

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(Q57875520)

Calculation of free‐energy differences from computer simulations of initial and final states

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