Long-timescale molecular dynamics and molecular mechanics simulations of protein


xielx - Posted on 07 March 2012

Project Description: 

Molecular dynamics simulations allow for atomic-level characterization of biochemistry process. As we know, protein conformational transitions occur at the microsecond and greater timescales. So we are devoted to develop our force field to satisfy computational demands.

Researcher name: 
Xie Liangxu
Researcher position: 
PhD
Researcher department: 
Department of Chemistry
Researcher email: 
Research Project Details
Project Duration: 
03/2012 to 12/2015
Project Significance: 
High-performance molecular dynamics simulations make it feasible to evaluate the relationship between protein function and its structure. Long timescale simulations would serve as a powerful tool for elucidating the atomic-level behavior of proteins on a biological critical time scale.