(Q57831783)

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Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters

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Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters (English)

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Stefan Boresch

2

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author name string

Peter Höchtl

series ordinal

1

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Wolfgang Bitomsky

series ordinal

3

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Othmar Steinhauser

series ordinal

4

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language of work or name

English

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publication date

22 September 1998

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number of pages

11

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Journal of Chemical Physics

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volume

109

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issue

12

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page(s)

4927-4937

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Improved simulation of liquid water by molecular dynamics

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The missing term in effective pair potentials

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Comparison of simple potential functions for simulating liquid water

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Computer simulation of protein motion

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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

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CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

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All-atom empirical potential for molecular modeling and dynamics studies of proteins

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Classical electrostatics in biology and chemistry

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Microscopic theory of the dielectric properties of proteins

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Internal and interfacial dielectric properties of cytochrome c from molecular dynamics in aqueous solution

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Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

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Molecular dynamics with coupling to an external bath

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

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Calculation of the dielectric properties of a protein and its solvent: theory and a case study

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On the calculation of the frequency-dependent dielectric constant in computer simulations

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On the calculation of the dielectric constant using the Ewald-Kornfeld tensor

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DOI

10.1063/1.477104

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(Q57831783)

Rationalization of the dielectric properties of common three-site water models in terms of their force field parameters

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