AMBER Archive (2005)

Subject: AMBER: LCPO SASA parameters for other elements when using gbsa=1 option

From: David.Maxwell_at_di.mdacc.tmc.edu
Date: Fri Jul 08 2005 - 15:10:00 CDT

Dear AMBER users,

Has anyone calculated LCPO solvent accessible surface area (SASA)
parameters for elements other than those listed in the JCC 1999,30,217
paper by Weiser, Shenkin, and Still. These are invoked when running
simulations with the gbsa=1 option. In particular, I am looking for Iodine
and Fluorine values, which are quite necessary in the field of
radiochemistry.

Thanks in advance for your help

-Dave
_____________________________________________
David Maxwell, Ph.D.
Senior Research Scientist
Dept. of Experimental Diagnostic Imaging
University of Texas M.D. Anderson Cancer Center
8012 El Rio St.
Houston, TX 77054
Phone: (713)-563-9963 Fax: (713)-563-0084
david.maxwell_at_di.mdacc.tmc.edu
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