looking for headgroup charges for PC (phosphatidyl choline)
- From: heller.,at,.lisboa.ks.uiuc.EDU (Helmut Heller)
- Subject: looking for headgroup charges for PC (phosphatidyl
choline)
- Date: Wed, 1 Apr 92 18:43:08 CST
Hello,
I try to simulate lipid bilayers (POPC: Palmitoyl-oleoyl-phosphatidyl
choline) using an X-PLOR (CHARMm) like MD program. To make the simulation as
"good" (realistic, reliable, sound, ...) as possible I am looking for
good
simulation parameters, e.g. charges for the PC headgroup atoms (extended
atoms).
So far I have three different charge sets (one from Groningen, two from our
group) but none is really convincing.
A literature search did not produce any results.
Therefore I would like to ask people who are doing MD simulations of lipids
to share their parameter sets (preferable X-PLOR rtf and parameter files, but
any format is welcome) with me or to point me in the direction of relevant
literature.
Thank you very much in advance,
Servus, Helmut (W9/DH0MAD) _________________________________________________
heller.,at,.lisboa.ks.uiuc.edu "Knowledge must be gathered and cannot be
given"
FAX: (217)244-1080 ZEN, one of BLAKES7
Phone: (217)244-6914, -------------------------------------------------
Helmut Heller, University of Illinois at Urbana-Champaign, Beckman Institute
Theoretical Biophysics Group, Room 3143, MC 251
405 N. Mathews Ave., Urbana, IL 61801, U.S.A.