Multiple state transition interface sampling of alanine dipeptide in explicit solvent

Wei Na Du; Kristen A. Marino; Peter G. Bolhuis

doi:10.1063/1.3644344

Multiple state transition interface sampling of alanine dipeptide in explicit solvent

Wei Na Du
, Kristen A. Marino
, Peter G. Bolhuis

Research output: Contribution to journal › Article › peer-review

28 Scopus citations

Abstract

We have applied the recently developed multiple state transition interface sampling approach to alanine dipeptide in explicit water. We extract the rate constant matrix for configurational changes between each pair of metastable states. The results are comparable with values from previous literature and show that the method is applicable to biomolecular systems.

Original language	English
Article number	145102
Journal	Journal of Chemical Physics
Volume	135
Issue number	14
DOIs	https://doi.org/10.1063/1.3644344
State	Published - 14 Oct 2011
Externally published	Yes

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title = "Multiple state transition interface sampling of alanine dipeptide in explicit solvent",

abstract = "We have applied the recently developed multiple state transition interface sampling approach to alanine dipeptide in explicit water. We extract the rate constant matrix for configurational changes between each pair of metastable states. The results are comparable with values from previous literature and show that the method is applicable to biomolecular systems.",

author = "Du, \{Wei Na\} and Marino, \{Kristen A.\} and Bolhuis, \{Peter G.\}",

note = "Funding Information: This work was financially supported by the “Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO).”",

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AU - Du, Wei Na

AU - Marino, Kristen A.

AU - Bolhuis, Peter G.

N1 - Funding Information: This work was financially supported by the “Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO).”

PY - 2011/10/14

Y1 - 2011/10/14

N2 - We have applied the recently developed multiple state transition interface sampling approach to alanine dipeptide in explicit water. We extract the rate constant matrix for configurational changes between each pair of metastable states. The results are comparable with values from previous literature and show that the method is applicable to biomolecular systems.

AB - We have applied the recently developed multiple state transition interface sampling approach to alanine dipeptide in explicit water. We extract the rate constant matrix for configurational changes between each pair of metastable states. The results are comparable with values from previous literature and show that the method is applicable to biomolecular systems.

UR - https://www.scopus.com/pages/publications/80055023346

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DO - 10.1063/1.3644344

M3 - Article

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VL - 135

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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ER -

Multiple state transition interface sampling of alanine dipeptide in explicit solvent

Abstract

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