(Q51633889)

8 April 2018

title

Solvation free energies of amino acid side chain analogs for common molecular mechanics water models. (English)

1 reference

8 April 2018

1

Michael R Shirts

1 reference

8 April 2018

2

Vijay S Pande

1 reference

8 April 2018

language of work or name

English

0 references

publication date

1 April 2005

1 reference

8 April 2018

Journal of Chemical Physics

published in

1 reference

8 April 2018

volume

122

1 reference

8 April 2018

issue

13

1 reference

8 April 2018

page(s)

134508

1 reference

8 April 2018

The many roles of computation in drug discovery

cites work

1 reference

COMPUTING: Screen Savers of the World Unite!

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

GROMACS: A message-passing parallel molecular dynamics implementation

21 January 2018

1 reference

Comparing the polarities of the amino acids: side-chain distribution coefficients between the vapor phase, cyclohexane, 1-octanol, and neutral aqueous solution

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew

21 January 2018

1 reference

Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations

21 January 2018

1 reference

Oligopeptide biases in protein sequences and their use in predicting protein coding regions in nucleotide sequences

21 January 2018

1 reference

Modern protein force fields behave comparably in molecular dynamics simulations

21 January 2018

1 reference

Molecular dynamics simulations of biomolecules

21 January 2018

1 reference

Molecular dynamics simulations

21 January 2018

1 reference

A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6

21 January 2018

1 reference

Calculation of the water–cyclohexane transfer free energies of neutral amino acid side‐chain analogs using the OPLS all‐atom force field

21 January 2018

1 reference

The missing term in effective pair potentials

21 January 2018

1 reference

CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations.

21 January 2018

1 reference

Force fields for protein simulations

21 January 2018

1 reference

Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations

21 January 2018

1 reference

Empirical force fields for biological macromolecules: overview and issues.

21 January 2018

1 reference

A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters

21 January 2018

1 reference

Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins

21 January 2018

1 reference

Molecular dynamics simulations at constant pressure and/or temperature

21 January 2018

1 reference

GROMACS 3.0: a package for molecular simulation and trajectory analysis

21 January 2018

1 reference

Affinities of amino acid side chains for solvent water

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.1877132

1 reference

8 April 2018

1 reference

8 April 2018