Molecular Dynamic Simulation of Bio-molecular Dynamics, Folding, and Assembly

A major goal in ​molecular ​biophysics is to understand how biomolecules fold into specific structures to carry out ​cellular processes to result in a functioning organism. ​Computational molecular dynamics (MD) simulations can characterize biomolecules at a microscopic level. These indispensable tools use classical mechanical approaches to describe biomolecular dynamics, folding, and binding mechanisms. Although there are many different types of MD simulations, I will focus on two classes of approaches: empirical force field and coarse-grained native structure based ones. In the present thesis, I will discuss recent MD simulation studies of RNA, protein-RNA, and protein-nanoparticle interactions with direct comparisons to experiments whenever possible to validate our approaches.

Grantor dc:publisher

Wake Forest University

Year dc:date.issued

2015

Author dc:creator

• Li, Rongzhong

• interaction

Language dc:language.iso

en

Handle dc:identifier.uri

http://hdl.handle.net/10339/57133

OAI identifier oai:identifier

oai:wakespace.lib.wfu.edu:10339/57133