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San Francisco, CA (ACS Conference) -- April 14, 1997 -- Q-Chem, Inc., developer of a new electronic structure molecular modeling program named Q-Chem, is announcing the release of version 1.0. Open demonstrations will be available at the ACS Conference April 14-16, 1997 in the Q-Chem, Inc. booth (number 1436).
Q-Chem, an integrated ab initio quantum chemistry software package, greatly improves the speed and accuracy of calculations already being performed while accommodating far larger molecular structures than ever before possible. By solving theoretical problems far faster than other programs and with no loss in accuracy, Q-Chem will allow researchers to quickly and accurately analyze molecules of several hundred atoms, bringing the power of quantum chemistry to critical research projects for which this tool was previously unavailable. The current limit for most existing quantum chemistry software for practical research is approximately 100 atoms.
Dr. Carlos Gonzalez, Quantum Chemist at the Pittsburgh Supercomputing Center and Dr. Frank Mari, Professor of Biochemistry at Florida Atlantic University are conducting research on the different families of Conus peptides, called conotoxins, which are natural products extracted from the venom of the cone snail. These conotoxins have been used as a powerful N-type neuron specific calcium blocker for the treatment of severe pain in cancer and AIDS patients, but, very importantly, without the addictive side effects of narcotics like morphine. With the release of Q-Chem 1.0, they are able to conduct research on the properties of this 352-atom conotoxin molecule which, up until now, has been stalled due to limitations of existing software. A recent benchmark was conducted using a 32-processor Cray T3E which resulted in Q-Chem computing the density functional energy on the 352-atom conotoxin molecule in less than 30 minutes. Dr. Gonzalez states: "Q-Chem is the only software available that can cope with systems as large as these for practical studies."
Dr. John McKelvey, Research Associate, Imaging Research and Development Systems Laboratories, Eastman Kodak Company, recently received a benchmark from Q-Chem, Inc. Vice President, Dr. Martin Head-Gordon and stated: "The computational efficiency of Q-Chem holds great promise for investigating the ground and excited electronic states of light absorbing materials". For the first of several organometallic complexes, and starting with the ground state structure, Dr. Head-Gordon optimized the molecular structure of the lowest, strongly emitting excited state.
Q-Chem is interfaced with familiar graphical user interfaces (GUIs) including HyperChem TM from HyperCube, Inc. and UniChem TM from Oxford Molecular Group which will allow users an easier transition to the Q-Chem package.
Q-Chem incorporates advanced technology including the Continuous Fast Multipole Method (CFMM) for calculating the Coulomb energy and the latest version of Dr. Jon Baker's Optimize package containing a suite of state-of-the-art algorithms for geometry optimization. "Many of the capabilities for geometry optimization in Q-Chem are currently not available anywhere else", states Dr. Jon Baker. Other Q-Chem features include the Quantum Chemical Tree Code (QCTC) for linear scaling calculations of the Coulomb matrix and ONX (order N computation of the Exact Exchange Matrix) which are algorithms that are numerically equivalent to conventional direct SCF, but scale linearly for complicated 3-D systems like water clusters and protein molecules. "ONX is the only rigorous and linear scaling algorithm for computing the exact exchange matrix. Q-Chem has dramatically extended the applicability of HF, DFT and HF/DFT", Dr. Matt Challacombe.
Contact: Dr. Eugene D. Fleischmann, Director of Sales
E-mail: gene@q-chem.com
(609) 896-3942 or (412) 828-7106; Facsimile: (412) 828-0483
Q-Chem, Inc., 317 Whipple Street, Pittsburgh, PA 15218
Q-Chem's website: http://www.q-chem.com
| Q-Chem, Inc. is a privately-owned Delaware corporation and is located in Pittsburgh, PA. | |
| The three directors of Q-Chem, Inc. are Dr. Benny Johnson, President; Dr. Peter Gill, | |
| Vice President; and Dr. Martin Head-Gordon, Vice President. | |
| Q-Chem is a trademark of Q-Chem, Inc., HyperChem is a trademark of HyperCube, Inc. | |
| and UniChem is a trademark of Oxford Molecular Group, Inc. |
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