Conformational changes in protein function.
Conformational changes are the hallmarks of protein dynamics and are often intimately related to protein functions. Molecular dynamics (MD) simulation is a powerful tool to study the time-resolved properties of protein structure in atomic details. In this chapter, we discuss the various applications of MD simulation to the study of protein conformational changes, and introduce several selected advanced techniques that may significantly increase the sampling efficiencies, including locally enhanced sampling (LES), and grow-to-fit molecular dynamics (G2FMD).
Liu
Haiguang
H
Genome Center, University of California, Davis, CA, USA.
Dastidar
Shubhra Ghosh
SG
Lei
Hongxing
H
Zhang
Wei
W
Lee
Matthew C
MC
Duan
Yong
Y
D003198:Computer Simulation; D007700:Kinetics; D010455:Peptides / Q000737:chemistry; D011487:Protein Conformation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry
D010455:Peptides; D011506:Proteins