AMBER Archive (2002)

Subject: Frictional forces in gB

From: Kristina Furse (kristina.e.furse_at_vanderbilt.edu)
Date: Tue Nov 19 2002 - 17:41:32 CST

Hi all,

I had a conceptual quesion regarding generalized Born. The 2001 Tsui and Case
Biopolymers paper (56:275) mentions the possibility of incorporating a
Langevin model to account for the frictional effects of explitic solvation,
though it had not been pursued at that time. I was wondering if there was
currently any interest in this idea. Beyond effects on time scale and
kinetics, are there other implications for not accounting for frictional
effects or browninan dynamics of solvent? Would this impose limitations on the
types of questions that should be addressed with gB simulations?

Thanks,

Kristina

****************************************************
Kristina E. Furse
Department of Chemistry
Center for Structural Biology
Vanderbilt University
email: kfurse_at_structbio.vanderbilt.edu