(Q46030622)

18 December 2017

title

Dissociation aided and side chain sampling enhanced Hamiltonian replica exchange. (English)

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18 December 2017

author name string

Yuguang Mu

series ordinal

1

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18 December 2017

language of work or name

English

0 references

publication date

1 April 2009

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18 December 2017

Journal of Chemical Physics

published in

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18 December 2017

volume

130

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18 December 2017

issue

16

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18 December 2017

page(s)

164107

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18 December 2017

Equation of State Calculations by Fast Computing Machines

cites work

1 reference

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21 January 2018

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Free energy surfaces of beta-hairpin and alpha-helical peptides generated by replica exchange molecular dynamics with the AGBNP implicit solvent model

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The free energy landscape for beta hairpin folding in explicit water

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Enhanced sampling of peptide and protein conformations using replica exchange simulations with a peptide backbone biasing-potential.

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Combining Elastic Network Analysis and Molecular Dynamics Simulations by Hamiltonian Replica Exchange.

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Characterization of conformational equilibria through Hamiltonian and temperature replica-exchange simulations: assessing entropic and environmental effects.

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Tryptophan zippers: Stable, monomeric -hairpins

21 January 2018

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Heterogeneous folding of the trpzip hairpin: full atom simulation and experiment

21 January 2018

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Tryptophan side chain electrostatic interactions determine edge-to-face vs parallel-displaced tryptophan side chain geometries in the designed beta-hairpin "trpzip2".

21 January 2018

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Balancing solvation and intramolecular interactions: toward a consistent generalized Born force field

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Absence of reptation in the high-temperature folding of the trpzip2 beta-hairpin peptide

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Folding mechanism of beta-hairpins studied by replica exchange molecular simulations

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Multidimensional replica-exchange method for free-energy calculations

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Identifiers

DOI

10.1063/1.3120483

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18 December 2017

PubMed ID

19405561

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18 December 2017