Amine hydration: a united-atom force-field solution (Q46630960)

23 December 2017

title

Amine hydration: a united-atom force-field solution (English)

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23 December 2017

author

Chris Oostenbrink

series ordinal

1

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23 December 2017

Wilfred F van Gunsteren

series ordinal

3

object named as

Wilfred F van Gunsteren

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23 December 2017

author name string

Daniel Juchli

series ordinal

2

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23 December 2017

publication date

1 September 2005

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23 December 2017

published in

ChemPhysChem

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23 December 2017

volume

6

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23 December 2017

issue

9

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23 December 2017

page(s)

1800-1804

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23 December 2017

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory

cites work

1 reference

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

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

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The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

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An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase

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Calculation of the free energy of solvation for neutral analogs of amino acid side chains

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7 January 2021

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

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

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Parametrization of aliphatic CHn united atoms of GROMOS96 force field

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

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Comparison of simple potential functions for simulating liquid water

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The GROMOS Biomolecular Simulation Program Package

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

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A new method for predicting binding affinity in computer-aided drug design

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Identifiers

DOI

10.1002/CPHC.200400542

1 reference

23 December 2017

release_dy7w73s7mnadve37ineg2k7rqy

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/dy7w73s7mnadve37ineg2k7rqy

24 November 2022

mapped directly with Wikidata item

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23 December 2017