(Q43940870)

28 November 2017

title

Combined ab initio/empirical approach for optimization of Lennard-Jones parameters for polar-neutral compounds (English)

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28 November 2017

main subject

Lennard-Jones potential

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author name string

I Jen Chen

series ordinal

1

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28 November 2017

Daxu Yin

series ordinal

2

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28 November 2017

Alexander D MacKerell

series ordinal

3

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28 November 2017

publication date

1 January 2002

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Journal of Computational Chemistry

28 November 2017

published in

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28 November 2017

volume

23

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28 November 2017

issue

2

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28 November 2017

page(s)

199-213

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

28 November 2017

cites work

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

21 January 2018

1 reference

Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals

21 January 2018

1 reference

Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: parameterization and comparison with diffraction studies

21 January 2018

1 reference

5-fluoro- and 8-fluorotrimetoquinol: selective beta 2-adrenoceptor agonists

21 January 2018

1 reference

The effect of fluorine substitution on the metabolism and antimalarial activity of amodiaquine.

21 January 2018

1 reference

Synthesis of halogenated trimetoquinol derivatives and evaluation of their beta-agonist and thromboxane A2 (TXA2) antagonist activities

21 January 2018

1 reference

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

21 January 2018

1 reference

Comparison of simple potential functions for simulating liquid water

21 January 2018

1 reference

Conformational analysis of the backbone-dependent rotamer preferences of protein sidechains

21 January 2018

1 reference

Equation of State Calculations by Fast Computing Machines

21 January 2018

1 reference

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

21 January 2018

1 reference

Antirhino/enteroviral vinylacetylene benzimidazoles: a study of their activity and oral plasma levels in mice

21 January 2018

1 reference

The GROMOS Biomolecular Simulation Program Package

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.1166

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28 November 2017

DBLP publication ID

journals/jcc/ChenYM02

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DBLP Dataset 2021-01-02

28 January 2021

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