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Date: Wed, 2 Jul 1997 15:21:13 +0200
To: <CAVALLO@CHEMNA.DICHI.UNINA.IT>, chemistry@www.ccl.net
From: vkitzing@sunny.mpimf-heidelberg.mpg.de (Eberhard von Kitzing)
Subject: Re: CCL:MD in various solvents. The unfortunate summary


At 11:34 Uhr 30.06.1997, <CAVALLO@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.
>> In particular, how compare in vacuo simulations with those performed
>> in CHCl3 ?
>>
>> Any reference is appreciated.
>
>
>Well, I received several requests for a summary, it means that some
>peoples around the world are interested to the subject, but...
>
>                    !!! NO INFORMATIONS AT ALL !!!
>
>Like nobody has never done such comparisons. Unbelivable.

Because CHCl3 as a solvent was particularly stressed,
water examples may have been considered to be of lesser
value to you. For water you can also look at:

Andrea Amadei, Antonius B.M. Linssen and Herman J.C. Berendsen (1993).
"Essential dynamics of proteins." Proteins-Structure Function and Genetics
17(4) 412-425.

======================================================================

Eberhard von Kitzing

Max-Planck-Institut fuer Medizinische Forschung
Jahnstr. 29
D 69115 Heidelberg
Germanny

email: vkitzing@sunny.mpimf-heidelberg.mpg.de
WWW: http://sunny.mpimf-heidelberg.mpg.de/people/vkitzing/Eberhard.html