(Q46982853)

27 December 2017

title

Structural properties of liquid N-methylacetamide via ab initio, path integral, and classical molecular dynamics (English)

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27 December 2017

author name string

Whitfield TW

series ordinal

1

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27 December 2017

Crain J

series ordinal

2

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Martyna GJ

series ordinal

3

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language of work or name

English

0 references

publication date

1 March 2006

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27 December 2017

Journal of Chemical Physics

published in

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27 December 2017

volume

124

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issue

9

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page(s)

94503

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27 December 2017

The Structure of Fibrous Proteins

cites work

1 reference

The occurrence of C-H...O hydrogen bonds in proteins

21 January 2018

1 reference

C-H...O hydrogen bonds in beta-sheets

21 January 2018

1 reference

Computational Evidence for Methyl-Donated Hydrogen Bonds and Hydrogen-Bond Networking in 1,2-Ethanediol−Dimethyl Sulfoxide

21 January 2018

1 reference

The occurrence of C--H...O hydrogen bonds in alpha-helices and helix termini in globular proteins

21 January 2018

1 reference

The contribution of C alpha-H...O hydrogen bonds to membrane protein stability depends on the position of the amide

21 January 2018

1 reference

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

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

The Structure of Electronic Excitation Levels in Insulating Crystals

21 January 2018

1 reference

Canonical Configurational Interaction Procedure

21 January 2018

1 reference

Electron Localization in the Insulating State

21 January 2018

1 reference

Structure and hydrogen bonding in neat N-methylacetamide: classical molecular dynamics and Raman spectroscopy studies of a liquid of peptidic fragments

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

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

21 January 2018

1 reference

Unified Approach for Molecular Dynamics and Density-Functional Theory

21 January 2018

1 reference

Dispersion corrections to density functionals for water aromatic interactions

21 January 2018

1 reference

Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

21 January 2018

1 reference

Isomerization of a peptidic fragment studied theoretically in vacuum and in explicit water solvent at finite temperature

21 January 2018

1 reference

Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm

21 January 2018

1 reference

Structure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: a comparative study of the effects of solvent and protein polarizability

21 January 2018

1 reference

Path integrals in the theory of condensed helium

21 January 2018

1 reference

Efficient molecular dynamics and hybrid Monte Carlo algorithms for path integrals

21 January 2018

1 reference

A quantum‐statistical Monte Carlo method; path integrals with boundary conditions

21 January 2018

1 reference

Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator

21 January 2018

1 reference

Crystallographic evidence for the existence of CH...O, CH...N and CH...Cl hydrogen bonds

21 January 2018

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/JA00383A012

5 March 2023

Identifiers

DOI

10.1063/1.2150432

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27 December 2017

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27 December 2017