Applications of rare event dynamics on the free energy calculations for membrane protein systems.
Techniques of rare event dynamics were reviewed including the string methods, which will be implemented with the biochemical simulation packages. The existing methods were applied to study biological systems with relevance to drug design and drug metabolism. The rare event dynamics simulations were performed to understand the kinetic and thermodynamic free energy information on the drug binding sites in the M2 proton channel, and also the free energy of insertion and association of membrane proteins and membrane active peptides. Results give a theoretical framework to interpret and reconcile existing and often conflicting opinions.
State Key Laboratory of Microbial Metabolism, College of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, China.
Yukun
Y
Wang
Ruoxu
R
Gu
Huaimeng
H
Fan
Jakob
J
Ulmschneider
Dongqing
D
Wei
D008565:Membrane Proteins / Q000378:metabolism*; D056004:Molecular Dynamics Simulation; D013816:Thermodynamics
D008565:Membrane Proteins