(Q43940870)

28 November 2017

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

1 reference

28 November 2017

Lennard-Jones potential

0 references

author name string

I Jen Chen

series ordinal

1

1 reference

PubMed ID

11924734

28 November 2017

Daxu Yin

series ordinal

2

1 reference

PubMed ID

11924734

28 November 2017

Alexander D MacKerell

series ordinal

3

1 reference

28 November 2017

1 January 2002

1 reference

Journal of Computational Chemistry

28 November 2017

1 reference

28 November 2017

23

1 reference

28 November 2017

2

1 reference

28 November 2017

199-213

1 reference

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

28 November 2017

1 reference

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

1 reference

28 November 2017

journals/jcc/ChenYM02

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

PubMed ID

11924734