Dominant folding pathways of a peptide chain, from ab-initio quantum-mechanical simulations

Details Dominant folding pathways of a peptide chain, from ab-initio quantum-mechanical simulations Dominant folding pathways of a peptide chain, from ab-initio quantum-mechanical simulations

2010-07-29

arxiv.org/abs/1007.5235v1

Biology

Quantitative Biology

Biomolecules

9 pages, 5 figures

Scientific paper

Using the Dominant Reaction Pathways method, we perform an ab-initio quantum-mechanical simulation of a conformational transition of a peptide chain. The method we propose makes it possible to investigate the out-of-equilibrium dynamics of these systems, without resorting to an empirical representation of the molecular force field. It also allows to study rare transitions involving rearrangements in the electronic structure. By comparing the results of the ab-initio simulation with those obtained employing a standard force field, we discuss its capability to describe the non-equilibrium dynamics of conformational transitions.

Affiliated with

Also associated with

No associations

Rating

Dominant folding pathways of a peptide chain, from ab-initio quantum-mechanical simulations 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 Dominant folding pathways of a peptide chain, from ab-initio quantum-mechanical simulations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Dominant folding pathways of a peptide chain, from ab-initio quantum-mechanical simulations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-451571