Jorgensen, Bill

OPTS (Optim i/.ed Potentials for Liquid Simulations) is based on a force field developed by the research group of Bill Jorgensen now at Yale University and previously at Purdue University. Like AMBER, the OPLS force field is designed for calculations on proteins an d nucleic acids. It in troduces non bonded in leraclion parameters that have been carefully developed from extensive Monte Carlo liquid sim u lation s of small molecules. These n on-bonded interactions have been added to the bonding interactions of AMBER to produce a new force field that is expected to be better than AMBER at describing simulations w here the solvent isexplic-... 

Jorgensen, C. K., Bill, H., Reisfeld, R. Proceedings of the International Conference on Luminescence. Berlin, July 1981 (in print at North-Holland, Amsterdam)... 

A recent trend has been to combine approaches having molecnlar mechanics and empirical elements an example of this is Bill Jorgensen s work on the com-... 

Thanks to Bill Jorgensen and to Jim Dill and the other people at CambridgeSoft, who supported me while many of the ideas in this treatise (as well as its writing) were developed. My appreciation also to the very clever workers in this area, especially Ray Carhart, Craig Shelley, Dave Weininger, Joe Mockus, and the folks at CAS. 

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