(Q30328502)

18 June 2017

Quantum mechanics simulation of protein dynamics on long timescale. (English)

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18 June 2017

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Liu H

1

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18 June 2017

Elstner M

2

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18 June 2017

Kaxiras E

3

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18 June 2017

Frauenheim T

4

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18 June 2017

Hermans J

5

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18 June 2017

Yang W

6

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18 June 2017

language of work or name

English

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publication date

1 September 2001

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18 June 2017

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18 June 2017

44

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18 June 2017

484-489

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18 June 2017

4

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Pathways to a protein folding intermediate observed in a 1-microsecond simulation in aqueous solution

18 June 2017

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

21 January 2018

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A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

21 January 2018

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A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations.

21 January 2018

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Direct calculation of electron density in density-functional theory

21 January 2018

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

21 January 2018

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

21 January 2018

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Comparison of simple potential functions for simulating liquid water

21 January 2018

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

21 January 2018

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Atomic resolution (0.83 A) crystal structure of the hydrophobic protein crambin at 130 K

21 January 2018

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

21 January 2018

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

21 January 2018

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Ab Initio Geometry Determinations of Proteins. 1. Crambin

21 January 2018

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Protein structural fluctuations during a period of 100 ps

21 January 2018

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Peptide Folding: When Simulation Meets Experiment

21 January 2018

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Energy minimizations of rubredoxin

21 January 2018

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Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

21 January 2018

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Energy minimization for tertiary structure prediction of homologous proteins: alpha 1-purothionin and viscotoxin A3 models from crambin

21 January 2018

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21 January 2018

Identifiers

DOI

10.1002/PROT.1114

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18 June 2017

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