Enhanced sampling methods for an efficient exploration of protein free energy landscapes

Date

May 10, 2017

Time

2:00 PM - 3:00 PM

Speaker

Emanuel K. Peter

Affiliation

Institut für Physikalische und Theoretische Chemie, Universität Regensburg

Language

en

Main Topic

Biologie

Other Topics

Biologie, Medizin

Host

M. Teresa Pisabarro

Description

Abstract: At present, Molecular Dynamics (MD) computer simulations are an important tool for the investigation of biomolecular systems. The underlying free energy landscapes (FEL) of proteins contain many barriers along reaction pathways. Thus, an efficient exploration of FELs with the MD method is affected by the time-scale problem and is in certain cases connected with an enormously high computational cost. Enhanced sampling methods solve this problem through efficient definitions of reactive pathways, which leads to an accelerated sampling of FELs. In this talk, we will introduce some of our recent developments in enhanced sampling based on Monte Carlo, replica exchange MD, Coarse-Graining and Metadynamics methods. We will present our results from applications of our methods on simulations of peptide folding and aggregation.

Links

• to announcement of the organizer

Last modified: May 10, 2017, 10:02:17 AM