(Q34604747)

3 August 2017

1 reference

title

Molecular dynamics simulations. (English)

1 reference

3 August 2017

2

1 reference

3 August 2017

Tomas Hansson

1

1 reference

PubMed ID

11959496

3 August 2017

WilfredF van Gunsteren

series ordinal

3

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3 August 2017

1 April 2002

1 reference

Current Opinion in Structural Biology

3 August 2017

1 reference

3 August 2017

12

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3 August 2017

2

1 reference

3 August 2017

190-196

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Dynamics of folded proteins

3 August 2017

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Absolute and relative binding free energy calculations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

IBM promises scientists 500-fold leap in supercomputing power…

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Molecular dynamics simulations of human prion protein: importance of correct treatment of electrostatic interactions

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Mapping the early steps in the pH-induced conformational conversion of the prion protein

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Comparison of different schemes to treat long-range electrostatic interactions in molecular dynamics simulations of a protein crystal

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Effect of the reaction field electrostatic term on the molecular dynamics simulation of the activation domain of procarboxypeptidase B

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

On the truncation of long-range electrostatic interactions in DNA.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Molecular dynamics with coupling to an external bath

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

A molecular dynamics method for simulations in the canonical ensemble

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Canonical dynamics: Equilibrium phase-space distributions

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Molecular dynamics simulations of pressure effects on hydrophobic interactions

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Free-energy calculations highlight differences in accuracy between X-ray and NMR structures and add value to protein structure prediction.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

The effect of motional averaging on the calculation of NMR-derived structural properties

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Calculation of NMR-relaxation parameters for flexible molecules from molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Prediction of a ligand-induced conformational change in the catalytic core of Cdc25A.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Local elevation: a method for improving the searching properties of molecular dynamics simulation.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Studying the Dielectric Properties of a Protein Solution by Computer Simulation

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Molecular dynamics generation of nonarbitrary membrane models reveals lipid orientational correlations

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Why is it so difficult to simulate entropies, free energies, and their differences?

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Ueber eine veränderte Form des zweiten Hauptsatzes der mechanischen Wärmetheorie

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Simulations of the Estrogen Receptor Ligand-Binding Domain: Affinity of Natural Ligands and Xenoestrogens

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Free energy calculations on dimer stability of the HIV protease using molecular dynamics and a continuum solvent model

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Computational analysis of binding of P1 variants to trypsin.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Sensitivity of an empirical affinity scoring function to changes in receptor-ligand complex conformations

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Calculation of relative binding free energy differences for fructose 1,6-bisphosphatase inhibitors using the thermodynamic cycle perturbation approach

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Design, synthesis, computational prediction, and biological evaluation of ester soft drugs as inhibitors of dihydrofolate reductase from Pneumocystis carinii

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Structural basis of binding of high-affinity ligands to protein kinase C: prediction of the binding modes through a new molecular dynamics method and evaluation by site-directed mutagenesis.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Molecular dynamics simulation of adrenocorticotropin (1-10) peptide in a solvated dodecylphosphocholine micelle

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Molecular dynamics simulation of the structure of dimyristoylphosphatidylcholine bilayers with cholesterol, ergosterol, and lanosterol

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Ion permeation mechanism of the potassium channel

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Molecular dynamics of the KcsA K(+) channel in a bilayer membrane

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Molecular dynamics simulations of wild-type and mutant forms of the Mycobacterium tuberculosis MscL channel

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Climatic impact of tropical lowland deforestation on nearby montane cloud forests

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

Energetics of ion conduction through the K+ channel.

1 reference

https://api.crossref.org/works/10.1016%2FS0959-440X%2802%2900308-1

7 January 2021

10.1016/S0959-440X(02)00308-1

Identifiers

DOI

1 reference

3 August 2017

1 reference

PubMed ID

11959496