Subject: Schrodinger Announces QSite 1.8

From: Schrodinger Announcements <[email-masked]>
Date: Thu, 13 Dec 2001 16:12:04 -0800 (PST)

Schrodinger is pleased to announce the latest release of QSite, a mixed 
Quantum Mechanics/Molecular Mechanics (QM/MM) package specially tuned 
for studying reactive chemistry in large biological systems.  QSite allows 
highly accurate studies of protein-ligand interactions including 
hydrogen-bonding, proton-transfer, charge-transfer reactions, metal-ligand 
binding and metalloenzyme catalysis.

Hybrid QM/MM takes advantage of the best of both worlds - the accuracy of 
quantum mechanics and the efficiency of molecular mechanics.  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.  The critical region is treated quantum 
mechanically using the highest-performance ab initio program, Jaguar.  
Additionally, QSite benefits from 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.

Please visit http://www.schrodinger.com or contact [email-masked] 
to learn more about QSite.