Ion-water interaction potentials derived from free energy perturbation simulations

[1]  Arieh Warshel,et al.  A surface constrained all‐atom solvent model for effective simulations of polar solutions , 1989 .

[2]  P. Kebarle,et al.  Ion Thermochemistry and Solvation From Gas Phase Ion Equilibria , 1977 .

[3]  A. Warshel,et al.  Calculations of free energy profiles for the staphylococcal nuclease catalyzed reaction. , 1989, Biochemistry.

[4]  T. Straatsma,et al.  Free energy of ionic hydration: Analysis of a thermodynamic integration technique to evaluate free energy differences by molecular dynamics simulations , 1988 .

[5]  J A McCammon,et al.  Theoretical calculation of relative binding affinity in host-guest systems. , 1986, Proceedings of the National Academy of Sciences of the United States of America.

[6]  U. Singh,et al.  A free energy perturbation study of solvation in methanol and dimethyl sulfoxide , 1990 .

[7]  H. Berendsen,et al.  Molecular dynamics with coupling to an external bath , 1984 .

[8]  A. Warshel,et al.  Free energy of charges in solvated proteins: microscopic calculations using a reversible charging process. , 1986, Biochemistry.

[9]  H. Weinstein,et al.  On the ion selectivity in Ca-binding proteins: the cyclo(-L-Pro-Gly-)3 peptide as a model. , 1989, Proceedings of the National Academy of Sciences of the United States of America.

[10]  J. Andrew McCammon,et al.  Dynamics and design of enzymes and inhibitors , 1986 .

[11]  G. Ciccotti,et al.  Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .

[12]  H. Berendsen,et al.  Interaction Models for Water in Relation to Protein Hydration , 1981 .

[13]  U. Singh,et al.  Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin , 1987, Nature.

[14]  Michele Migliore,et al.  Monte Carlo study of free energy of hydration for Li+, Na+, K+, F−, and Cl− with ab initio potentials , 1988 .

[15]  G. Torrie,et al.  Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid , 1974 .

[16]  Terry P. Lybrand,et al.  Hydration of chloride and bromide anions: determination of relative free energy by computer simulation , 1985 .

[17]  A. Warshel,et al.  Evaluation of catalytic free energies in genetically modified proteins. , 1988, Journal of molecular biology.

[18]  Charles L. Brooks,et al.  Thermodynamics of ionic solvation: Monte Carlo simulations of aqueous chloride and bromide ions , 1986 .

[19]  P. Kollman,et al.  Molecular mechanics and dynamics studies of crown ether - cation interactions: free energy calculations on the cation selectivity of dibenzo-18-crown-6 and dibenzo-30-crown-10 , 1989 .

[20]  O. Teleman,et al.  Molecular Dynamics Simulation of a Small Calcium Complex in Aqueous Solution , 1986 .

[21]  W. L. Jorgensen,et al.  Comparison of simple potential functions for simulating liquid water , 1983 .

[22]  Peter A. Kollman,et al.  Calculation of the free energy of association of nucleic acid bases in vacuo and water solution , 1988 .

[23]  A. Warshel,et al.  Energetics of ion permeation through membrane channels. Solvation of Na+ by gramicidin A. , 1989, Biophysical journal.