Re: CCL:MD in various solvents. The unfortunate summary
- From: Pieter Stouten <stoutepf at.at
- Subject: Re: CCL:MD in various solvents. The unfortunate
- Date: Mon, 30 Jun 1997 10:44:58 -0400
On 97/06/30 at 11:34 +0100, <CAVALLO at.at CHEMNA.DICHI.UNINA.IT> 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,
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 Stouten || Nothing shocks me;
Computer Aided Drug Design Group ||
The DuPont Merck Pharmaceutical Company || I am a scientist!
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