Literature for FEP Calculations

This section is not an exhaustive review of the free energy literature, but rather a set of representative reviews and papers covering both theory and applications of free energy calculations. Those marked with a “*” are particularly important for their critical analysis of the potential problems of free energy calculations, and we urge you to read and understand these reviews before attempting free energy calculations.

Kollman, P. A. Chem Rev. 1993, 93, 2395.

Beveridge, D. L.; DiCapua, F. M. Annu. Rev. Biophys. Biophys. Chem. 1989, 18, 431.

Jorgensen, W. L. Acc. Chem. Res. 1989, 22, 184.

Jorgensen, W. L. J. Am. Chem. Soc. 1989, 111, 755.

Cieplak, P.; Kollman, P. A. J. Comput.-Aided Mol. Des. 1993, 7, 291.

* van Gunsteren, W. F., Weiner, P. K., Eds. Computer Simulations of Biomolecular Systems; ESCOM: Leiden, 1990.

* van Gunsteren, W. F, Mark, A. E. Eur. J. Biochem. 1992, 204, 947.

* Mark, A. E.; van Helden, S. P.; Smith, P. E.; Janssen, L. H. M.; van Gunsteren, W. F. J. Am. Chem. Soc. 1994, 116, 6293.

* Mitchell, M. J.; McCammon, J. A. J. Comput. Chem. 1991, 12, 271.

Smith, P. E.; van Gunsteren, W. F. J. Phys. Chem. 1994, 98, 13735.