Subject: RE: CCL:MD in various solvents. The unfortunate summary

From: "Vijayakumar, Sundararajan" <[email-masked]>
Date: Mon, 30 Jun 1997 14:12:00 -0400

>> On 97/06/30 at 11:34 +0100, <[email-masked]> wrote:

>> I would like to receive informations on comparisons of MD simulations
>> in vacuo with simulations done by using explicit solvents.
>> [...]
>                    !!! NO INFORMATIONS AT ALL !!!
>
>> This is the only work I know of: S. Yun-yu, W. Lu & W.F. Van
Gunsteren, "On
>> the approximation of solvent effects on the conformation and dynamics
of
>> cyclosporin A by stochastic dynamics simulation techniques", Molec.
>> Simulation 1988, 1, 369-388. It compares water MD, CCl4 MD and vacuum
SD.

>> Hope this helps,

>> Pieter

I would like to add that there are a number of papers from Prof. David
Beveridge's lab at Wesleyan University  examining the effects of
Implicit/Explicit Solvation and in vacuo on protein and DNA systems,
using the Gromos Force Field.  The group has also carried out studies
comparing different solvation models and counter ion treatment for
oligonucleotides employing AMBER and GROMOS force fields.  I don't have
the references handy right now but a simple literature search should
find some of the recent papers!

Hope this helps..

Vijay

Sundararajan Vijayakumar
Merck & Co.,Inc. RY84-26
P.O. Box 2000
126 E.Lincoln Ave.
Rahway, NJ 07065.
Voice: (908) 594-5388
Fax: (908) 594-7993
E-mail: [email-masked]