(Q46037009)

18 December 2017

title

Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations. (English)

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18 December 2017

main subject

Lennard-Jones potential

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David L Mobley

2

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author name string

Thomas Steinbrecher

series ordinal

1

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18 December 2017

David A Case

series ordinal

3

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18 December 2017

language of work or name

English

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publication date

1 December 2007

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18 December 2017

Journal of Chemical Physics

published in

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18 December 2017

volume

127

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18 December 2017

issue

21

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18 December 2017

page(s)

214108

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18 December 2017

Force fields for protein simulations

cites work

1 reference

The many roles of computation in drug discovery

21 January 2018

1 reference

High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

21 January 2018

1 reference

Ensemble variance in free energy calculations by thermodynamic integration: theory, optimal "Alchemical" path, and practical solutions

21 January 2018

1 reference

Free energy via molecular simulation: applications to chemical and biomolecular systems

21 January 2018

1 reference

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

21 January 2018

1 reference

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

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

21 January 2018

1 reference

Stochastic Problems in Physics and Astronomy

21 January 2018

1 reference

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

21 January 2018

1 reference

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

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

Solvation free energy of amino acids and side-chain analogues.

21 January 2018

1 reference

Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.

21 January 2018

1 reference

Analytical molecular surface calculation

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

Model for Aqueous Solvation Based on Class IV Atomic Charges and First Solvation Shell Effects

21 January 2018

1 reference

Grid-based steered thermodynamic integration accelerates the calculation of binding free energies.

21 January 2018

1 reference

Calculation of Standard Binding Free Energies: Aromatic Molecules in the T4 Lysozyme L99A Mutant.

21 January 2018

1 reference

Standard free energy of releasing a localized water molecule from the binding pockets of proteins: double-decoupling method.

21 January 2018

1 reference

Predicting absolute ligand binding free energies to a simple model site

21 January 2018

1 reference

Molecular dynamics with coupling to an external bath

21 January 2018

1 reference

Affinities of amino acid side chains for solvent water

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2799191

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18 December 2017

release_kbmtuzq37rbqznvhhgo6zxqple

Fatcat ID

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Fatcat

https://api.fatcat.wiki/v0/release/kbmtuzq37rbqznvhhgo6zxqple

mapped directly with Wikidata item

24 November 2022

based on heuristic

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18 December 2017