Enhancing the accuracy, the efficiency and the scope of free energy simulations.
Many different methods exist for computing free energy changes from molecular simulations. Recent advances have led to improvements in the theoretical framework underlying these calculations, as well as in the accuracy and sampling efficiency of the algorithms. Novel methods combining the advantages afforded by various existing approaches offer promising strategies and open up new perspectives to help elucidate the physical basis of important biological processes.
Rodinger
Tomas
T
Structural Biology and Biochemistry, Hospital for Sick Children, 555 University Avenue, Toronto, Ontario M5G 1X8, Canada.
Pomès
Régis
R
D000465:Algorithms; D001704:Biopolymers / Q000032:analysis / Q000737:chemistry*; D003198:Computer Simulation; D004735:Energy Transfer; D019277:Entropy; D046911:Macromolecular Substances / Q000032:analysis / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D013816:Thermodynamics
D001704:Biopolymers; D046911:Macromolecular Substances