OSU, Columbus, OH, US.
2015.12.7
Introduction
将部分变刚体.
多点变连续模型.
Navier-Stokes Poisson-Bolzamann
简化因素.
nonbonded cutoffs PME
降维, 将复杂的方程简化.
adjustable parameters
parameter optimzation
validation with experimental data
Ruth Nussinov
Oncogenic K-Ras: the undruggable protein
NMR-MD for allosteric effort by mutations
PRISM for protein-protein interface.
David Mobley
Pose position, replica exchange , FEP. Flexibility. charged pocket.
Alex MacKerell U. Maryland
SLICS method, FragMaps: 使用片段去动力学蛋白, 搜索位置存在片段概率, 得知蛋白片段存在可能概率.
Prop. distribution to Gibbs energy based on Gid Free Energy. Ligand grid free energy (LGFE).
Discrete protonation at constant pH MD.
FTMap FTSite (hot spot, binding site). Nat. Protocol