summary of DMSO charmm parameters

From: wei <weiz[ AT ]mail.rochester.edu>
Organization: university of rochester
Subject: summary of DMSO charmm parameters
Date: Sun, 13 Apr 2003 10:55:37 -0400
Hi, all:
 following are my original mail and the replies:
 **************************************
 ORIGINAL
 ****************************
 >Hi, guys:
 >
 >I want to do a simulation of a peptide in DMSO. Can anybody point me to
 >some paper about the parameters of DMSO which I can use? thanks a lot.
 >
 >best regards
 >Wei Zhuang
 ***************************************
 REPLY 1 FROM Scott Feller <fellers[ AT ]wabash.edu>
 *************************************
 M.L. Strader and S.E. Feller, "A Flexible All-atom Model of
 Dimethylsulfoxide for Molecular Dynamics Simulations", J. Phys. Chem. A,
 106, 1074-1080 (2002).
 **************************************
 REPLY2 FROM Hannes Loeffler <Hannes.Loeffler[ AT ]uibk.ac.at>
 ****************************************
 Strader and Feller, J. Phys. Chem. A 106 (2002), 1074
 **************************************
 REPLY3  FROM Jeff Nauss" <jnauss[ AT ]accelrys.com>
 ********************************
 You may look at:
 Strader ML, Feller SE. 2002. A Flexible All-Atom Model of Dimethyl
 Sulfoxide for Molecular Dynamics Simulations. J Phys Chem A 106: 1074
 Mihailescu D, Smith JC. 1999. Molecular dynamics simulation of the cyclic
 decapeptide antibiotic, gramicidin S, in dimethyl sulfoxide solution. J
 Phys Chem B 103: 1586
 Two different models.
 Jeff
 **************************************
 REPLY4 FROM
 "C. Michael McCallum" <cmmccallum[ AT ]frontiernet.net>
 *********************************
 Hi Wei,
 Check out Krzysztof's site:
 http://pekoe.chem.ukans.edu/~kuczera/Public/web/html/charmm/proc/
 proc.html
 It has a fairly detailed tutorial utilizing DMSO.
 Cheers,
 Mike
 ***********************************************
 REPLY 5 "Ya-Jun Zheng" <YA-JUN.ZHENG[ AT ]USA.dupont.com>
 ************************************
 The AMBER-type DMSO parameters used in the following paper could be adopted
 in your CHARmm simulations:
 A molecular dynamics and quantum mechanics analysis of the effect of DMSO
 on enzyme structure and dynamics: substilisin,
  Zheng, Y. -J.; Ornstein, R. L.. J. Am. Chem. Soc. 1996, 118, 4175-4180.
 Yajun