(Q30167944)

9 June 2017

title

Molecular dynamics simulations of a highly charged peptide from an SH3 domain: possible sequence-function relationship (English)

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molecular dynamics simulation

9 June 2017

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author name string

Krueger BP

series ordinal

1

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9 June 2017

Kollman PA

series ordinal

2

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9 June 2017

language of work or name

English

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publication date

1 October 2001

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9 June 2017

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9 June 2017

volume

45

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9 June 2017

issue

1

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9 June 2017

page(s)

4-15

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Folding dynamics and mechanism of beta-hairpin formation

9 June 2017

cites work

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Folding simulations of a three-stranded antiparallel beta -sheet peptide

21 January 2018

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Reversible peptide folding in solution by molecular dynamics simulation

21 January 2018

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Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

21 January 2018

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Cutoff size does strongly influence molecular dynamics results on solvated polypeptides

21 January 2018

1 reference

Prediction and structural characterization of an independently folding substructure in the src SH3 domain.

21 January 2018

1 reference

Prediction of local structure in proteins using a library of sequence-structure motifs

21 January 2018

1 reference

Structure of the Pl3K SH3 domain and analysis of the SH3 family

21 January 2018

1 reference

NMR studies of unfolded states of an SH3 domain in aqueous solution and denaturing conditions

21 January 2018

1 reference

Folding dynamics of the src SH3 domain

21 January 2018

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Hierarchy of structure loss in MD simulations of src SH3 domain unfolding.

21 January 2018

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Important role of hydrogen bonds in the structurally polarized transition state for folding of the src SH3 domain

21 January 2018

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Long-range order in the src SH3 folding transition state

21 January 2018

1 reference

Three-dimensional structure of the tyrosine kinase c-Src

21 January 2018

1 reference

Classical electrostatics in biology and chemistry

21 January 2018

1 reference

Binding of a diverse set of ligands to avidin and streptavidin: an accurate quantitative prediction of their relative affinities by a combination of molecular mechanics and continuum solvent models

21 January 2018

1 reference

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

21 January 2018

1 reference

Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study

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

A thermodynamic scale for the helix-forming tendencies of the commonly occurring amino acids

21 January 2018

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Protein solution structure determination using distances from two-dimensional nuclear Overhauser effect experiments: effect of approximations on the accuracy of derived structures

21 January 2018

1 reference

Characterizing transition states in protein folding: an essential step in the puzzle

21 January 2018

1 reference

The Pfam protein families database.

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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Folding of peptide fragments comprising the complete sequence of proteins

21 January 2018

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Molecular dynamics with coupling to an external bath

21 January 2018

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Stepwise formation of alpha-helices during cytochrome c folding

21 January 2018

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The relative order of helical propensity of amino acids changes with solvent environment

21 January 2018

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Hydrophilicity of polar amino acid side-chains is markedly reduced by flanking peptide bonds

21 January 2018

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21 January 2018

Identifiers

DOI

10.1002/PROT.1118

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9 June 2017

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