Molecular dynamics simulations of protein dynamics and their relevance to drug discovery.
Molecular dynamics simulations have become increasingly useful in studying biological systems of biomedical interest, and not just in the study of model or toy systems. In this article, the methods and principles of all-atom molecular dynamics will be elucidated with several examples provided of their utility to investigators interested on drug discovery.
Department of Physics, Wake Forest University, 1834 Wake Forest Road, Winston-Salem, NC 27106, USA. salsbufr@wfu.edu
Freddie R
FR
Salsbury
D055808:Drug Discovery; D006801:Humans; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism
D011506:Proteins