Jorgensen, William L. (Popularity: )
http://zarbi.chem.yale.edu/ Studies of organic reactions in solution and in enzymes using Monte Carlo and semiempirical QM/MM simulations. (Yale University)
McCammon, J. Andrew (Popularity: )
http://mccammon.ucsd.edu/ Simulations of biochemical reactions in solution, in proteins, and at membrane interfaces through statistical and quantum mechanics (University of California ...