Hello all fellow molecular modelers,
I'm glad to see this newsgroup. Now here's my question:
I've been trying to run some molecular dynamics simulations using the
program X-PLOR. I'm trying to study a polypeptide with amphipathic
alpha helices and I need to be able to look at polar and hydrophobic
interactions. I was wondering how I might be able to model the
molecule in an aqueous environment. Running the dynamics with
lots of individual water molecules is too computationally expensive,
since the program tries to also determine all of the dynamics of the
water molecules. Any suggestions?
Please send mail to
poulos at med-biophk.bu.edu (preferably) or to
gwpoulos at acs.bu.edu
Thank you.
