Multi-Overlap Simulations for Transitions between Reference Configurations

Details Multi-Overlap Simulations for Transitions between Reference Configurations Multi-Overlap Simulations for Transitions between Reference Configurations

2003-05-03

arxiv.org/abs/cond-mat/0305055v1

Physics

Condensed Matter

Statistical Mechanics

12 pages, (RevTeX), 14 figures, Phys. Rev. E, submitted

Scientific paper

10.1103/PhysRevE.68.036126

We introduce a new procedure to construct weight factors, which flatten the probability density of the overlap with respect to some pre-defined reference configuration. This allows one to overcome free energy barriers in the overlap variable. Subsequently, we generalize the approach to deal with the overlaps with respect to two reference configurations so that transitions between them are induced. We illustrate our approach by simulations of the brainpeptide Met-enkephalin with the ECEPP/2 energy function using the global-energy-minimum and the second lowest-energy states as reference configurations. The free energy is obtained as functions of the dihedral and the root-mean-square distances from these two configurations. The latter allows one to identify the transition state and to estimate its associated free energy barrier.

Affiliated with

Also associated with

No associations

Rating

Multi-Overlap Simulations for Transitions between Reference Configurations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Multi-Overlap Simulations for Transitions between Reference Configurations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Multi-Overlap Simulations for Transitions between Reference Configurations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-154506