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Reversible digitally filtered molecular dynamics

Reversible digitally filtered molecular dynamics
Reversible digitally filtered molecular dynamics
It has recently been shown that digital filtering methods may be used to selectively enhance or suppress the vibrational motion in a molecular dynamics computer simulation solely on the basis of frequency (J. Chem. Phys. 2000, 112, 2586-2597). The method of digitally filtered molecular dynamics (DFMD) does, however, suffer from a number of disadvantages, the most important of which is the rapid redistribution of energy from the selected frequency range in condensed phase simulations. Here, an extension of the DFMD method that solves this problem, reversible digitally filtered molecular dynamics (RDFMD), is presented. In RDFMD, the digital filter is applied successively to velocities that have been generated from previous applications of the filter, by the simple expedient of running simulations both forward and backward in time to fill the filter buffer after each filter application. In this way, kinetic energy is added slowly to the system, with the result that the conformational transitions observed are more controlled and realistic. The method is applied to a number of systems of increasing complexity including alanine dipeptide in gas and condensed phases. These studies demonstrate the advantage of adding energy gradually and also reveal a change in the characteristic frequency of critical vibrations as the transition state is approached. A protocol for applying RDFMD to protein systems has also been devised and tested on the YPGDV pentapeptide in water.
alanine dipeptide, conformational transitions, reaction paths, mean, force, aqueous-solution, simulations, systems, water, trajectories, proteins
1520-6106
2098-2110
Phillips, Stephen C.
47610c30-a543-4bac-a96a-bc1fce564a59
Swain, Martin T.
9fc7fee8-524a-4bcd-9a0e-bc42ea4aa14a
Wiley, Adrian P.
f35459c6-40b2-4572-acb6-669fca3b13f7
Essex, Jonathon W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Edge, Colin M.
7cb32b1b-4e31-4d58-becc-c65d76dc9370
Phillips, Stephen C.
47610c30-a543-4bac-a96a-bc1fce564a59
Swain, Martin T.
9fc7fee8-524a-4bcd-9a0e-bc42ea4aa14a
Wiley, Adrian P.
f35459c6-40b2-4572-acb6-669fca3b13f7
Essex, Jonathon W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Edge, Colin M.
7cb32b1b-4e31-4d58-becc-c65d76dc9370

Phillips, Stephen C., Swain, Martin T., Wiley, Adrian P., Essex, Jonathon W. and Edge, Colin M. (2003) Reversible digitally filtered molecular dynamics. The Journal of Physical Chemistry B, 107 (9), 2098-2110. (doi:10.1021/jp026456f).

Record type: Article

Abstract

It has recently been shown that digital filtering methods may be used to selectively enhance or suppress the vibrational motion in a molecular dynamics computer simulation solely on the basis of frequency (J. Chem. Phys. 2000, 112, 2586-2597). The method of digitally filtered molecular dynamics (DFMD) does, however, suffer from a number of disadvantages, the most important of which is the rapid redistribution of energy from the selected frequency range in condensed phase simulations. Here, an extension of the DFMD method that solves this problem, reversible digitally filtered molecular dynamics (RDFMD), is presented. In RDFMD, the digital filter is applied successively to velocities that have been generated from previous applications of the filter, by the simple expedient of running simulations both forward and backward in time to fill the filter buffer after each filter application. In this way, kinetic energy is added slowly to the system, with the result that the conformational transitions observed are more controlled and realistic. The method is applied to a number of systems of increasing complexity including alanine dipeptide in gas and condensed phases. These studies demonstrate the advantage of adding energy gradually and also reveal a change in the characteristic frequency of critical vibrations as the transition state is approached. A protocol for applying RDFMD to protein systems has also been devised and tested on the YPGDV pentapeptide in water.

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More information

e-pub ahead of print date: 7 February 2003
Published date: 6 March 2003
Keywords: alanine dipeptide, conformational transitions, reaction paths, mean, force, aqueous-solution, simulations, systems, water, trajectories, proteins

Identifiers

Local EPrints ID: 20066
URI: http://eprints.soton.ac.uk/id/eprint/20066
ISSN: 1520-6106
PURE UUID: 1e01cd15-5c11-47d4-bbd9-4e684c806001
ORCID for Stephen C. Phillips: ORCID iD orcid.org/0000-0002-7901-0839
ORCID for Jonathon W. Essex: ORCID iD orcid.org/0000-0003-2639-2746

Catalogue record

Date deposited: 23 Feb 2006
Last modified: 16 Mar 2024 02:59

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Contributors

Author: Stephen C. Phillips ORCID iD
Author: Martin T. Swain
Author: Adrian P. Wiley
Author: Colin M. Edge

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