Subject: Summary: Computer simulaion methods

From: Gustavo de Miranda Seabra <[email-masked]>
Date: Fri, 31 Jul 1998 10:41:24 -0300

Dear all,

    Please forgive me for the late in posting this summary but, at least, it's here.

My questios was:

        Does anyone have references that compare various simulation methods,
    like ab-initio, semi empirical, molecular dynamics and monte-carlo?

And here are the replyes I've received:

1) From Pat Hogue ([email-masked])
    I suggest Tim Clark's book A Handbook of Computational Chemistry, A
    Practical Guide to Chemical Structure and Energy Calculations, John 
    Wiley and Sons (1985) ISBN 0-471-88211-9.  It is a bit dated but still 
    a very good reference.

2) Klaus Stark ([email-masked])
    I'm sure Dr. Erich Wimmmer's paper
    "Computational Methods For Atomistic Simulations" at
    http://www.msi.com/info/materials/general/erich/Main.htm
    will be of great value for you.

3) Phillipe Chavatte ([email-masked]) 
    I give you three references concerning your request :

    Howard A.E., Kollman P.A.
    An analysis of current methodologies for conformational searching of
    complex molecules
    J. Med. Chem., 1988, 31,9, 1669-1675.

    Cohen N.C., Blaney J.M., Humblet C., Gund P., Barry D.C.
    Molecular modeling software and methods for medicinal chemistry
    J. Med. Chem., 1990, 33,3, 884-894.

    Lesyng B., McCammon J.A.
    Molecular modeling methods basic techniques and challenging problems
    Pharmac. Ther., 1993, 60, 149-167.

4) Dave Young ([email-masked])
    I have some introductory descriptions on the web at 
    http://www.auburn.edu/~youngd2/topics/contents.html

Thanks to everyone.

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                      Gustavo de Miranda Seabra
MSc Student in Chemistry                  [email-masked]
Federal University of Pernambuco                             Brazil
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