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Seminars & Lectures

* TITLE

Detect Metastable States in Conformational Space: Trajectory Mapping and Weighted Ensemble Dynamics Simulations

* SPEAKERS

Name	Affiliation	E-mail
Xin Zhou	APCTP

* HOST(Applicant)

Name	Affiliation	E-mail
YongSeok Jho	APCTP

* DATE / TIME

2011-06-24, 3:00pm

* ABSTRACT

The central problem of molecular simulations in complex systems such as proteins is to generate sufficient sample as well as to understand the hierarchical metastable states (i.e. super basins of potential energy surface) and transitions in different time scales based on the sample. Many enhanced sampling methods greatly improve the abilities of standard Monte Carlo and molecular dynamics simulations in ergodically visiting complex configuration spaces, but they are still not sufficient in many cases. In the other hands, it is also lack general methods to analyze very large simulation data to understand the metastable state structure unless many priori knowledge of states, transitions or even reaction coordinates are known. We develop the trajectory mapping technique and weighted ensemble dynamics simulations to extend the time scale of molecular dynamics simulations and to understand simulation complex systems by demonstrating the general methods in polypeptide.

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