Using novel variable transformations to enhance conformational sampling in molecular dynamics

Zhongwei Zhu, Mark Tuckerman, Shane O. Samuelson, Glenn J. Martyna

Research output: Contribution to journalArticle

Abstract

A novel method was introduced to enhancing conformational sampling simulations of complex molecular systems. The reference potential spatial warping algorithm-molecular dynamics (REPSWA-MD) smoothed a rough potential energy surface through a nonlinear variable transformation. Results demonstrated a dramatic improvement in the rate of barrier crossing events and the number of statistically independent conformations.

Original languageEnglish (US)
Article number100201
Pages (from-to)1002011-1002014
Number of pages4
JournalPhysical Review Letters
Volume88
Issue number10
StatePublished - Mar 11 2002

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Molecular Dynamics Simulation
potential energy
sampling
molecular dynamics
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Medicine(all)

Cite this

Zhu, Z., Tuckerman, M., Samuelson, S. O., & Martyna, G. J. (2002). Using novel variable transformations to enhance conformational sampling in molecular dynamics. Physical Review Letters, 88(10), 1002011-1002014. [100201].

Using novel variable transformations to enhance conformational sampling in molecular dynamics. / Zhu, Zhongwei; Tuckerman, Mark; Samuelson, Shane O.; Martyna, Glenn J.

In: Physical Review Letters, Vol. 88, No. 10, 100201, 11.03.2002, p. 1002011-1002014.

Research output: Contribution to journalArticle

Zhu, Z, Tuckerman, M, Samuelson, SO & Martyna, GJ 2002, 'Using novel variable transformations to enhance conformational sampling in molecular dynamics', Physical Review Letters, vol. 88, no. 10, 100201, pp. 1002011-1002014.
Zhu, Zhongwei ; Tuckerman, Mark ; Samuelson, Shane O. ; Martyna, Glenn J. / Using novel variable transformations to enhance conformational sampling in molecular dynamics. In: Physical Review Letters. 2002 ; Vol. 88, No. 10. pp. 1002011-1002014.
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