From owner-chemistry \\at// ccl.net Sun Mar 19 12:50:01 2006 From: "Eric M. Bennett benne278 a umn.edu" To: CCL Subject: CCL: A review of force fields Message-Id: <-31240-060318125705-7722-+E5jFbzA4LMyUDcLYZQmjg(_)server.ccl.net> X-Original-From: "Eric M. Bennett" Content-Type: text/plain; charset="us-ascii" ; format="flowed" Date: Sat, 18 Mar 2006 11:07:51 -0600 Mime-Version: 1.0 Sent to CCL by: "Eric M. Bennett" [benne278=umn.edu] Jeffrey L. Nauss wrote: > >I find these references useful for small molecule comparisons. > >Gundertofte et al. J. Comp. Chem. 1996, 17:429-49 >Pettersson & Liljefors Rev. Comp. Chem. 1996, 9:167-90 >Nicklaus, J. Comp. Chem. 1997, 18:1056-60 >Halgren, J. Comp. Chem. 1999, 20:730-748 > >For proteins there is also this reference: > >Price DJ, Brooks CL, III. 2002. Modern protein force fields behave >comparably in molecular dynamics simulations. J Comp Chem 23: 1045 Another good paper is Beachy et al, JACS 1997, 119, 5908-5920 -- Eric Bennett Center for Drug Design, University of Minnesota http://www.cdd.umn.edu