Subject: FF, and QM/MM Software

From: Pierre Mignon <[email-masked]>
Date: Mon, 21 Jan 2002 17:14:27 +0100

Hello everybody,
I am interested to buy a software to do QM/MM calcculations and FF 
minimalisations for a project concerning biochemistry. I know some about 
CHARMM or AMBER, but I have never use them. Could anybody give me 
suggestions and critics upon their use and also on other software ?
Thank's in advance.
Pierre Mignon .

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From: George Vacek <[email-masked]>
Date: Mon, 21 Jan 2002 13:03:13 -0800

Pierre Mignon wrote:

> minimalisations for a project concerning biochemistry.  Could anybody give me

Pierre,

QSite is a mixed Quantum Mechanics/Molecular Mechanics package specially tuned
for studying reactive chemistry in biological systems.  QSite enables highly
accurate studies of protein-ligand interactions including hydrogen-bonding,
proton-transfer, charge-transfer reactions, metal-ligand binding and
metalloenzyme catalysis.

In QSite, the molecular mechanics calculations are performed using the OPLS-AA
force field, generally acknowledged to be the most reliable for treating
medicinally relevant compounds and proteins.  For the QM, QSite benefits from
all of Jaguar's strengths, including Jaguar's unique initial guess algorithm
that ensures convergence to the correct electronic ground state for
metal-containing systems.  QSite is able to perform full geometry optimizations
and incorporate solvation effects using continuum dielectric methods.

More complete information on QSite can be found at http://www.schrodinger.com

Regards,
George Vacek
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