Fujitsu Launches MOPAC 2000, Facilitating very fast Quantum Mechanics Calculations on Macromolecules

London 15 Sep 99 Fujitsu Systems Europe Limited (FSE) announced the launch of MOPAC 2000 which, for the first time, allows chemists to perform very fast quantum mechanics computations on macromolecular systems such as proteins, polymers and crystals. The patented algorithms in MOPAC 2000 now enable biochemists and materials chemists to take advantage of the powerful property prediction capabilities of quantum mechanics on systems of over ten thousand atoms. Memory size and CPU time limits conventional quantum mechanics packages to a few hundred atoms. MOPAC 2000 can perform optimizations orders of magnitude faster, using dramatically less memory than conventional semi-empirical and ab initio packages.

MOPAC 2000 also incorporates over thirty other new capabilities and features, including d-orbitals and metals, crystal properties, geometry in electric fields, NLO, 2D and 3D periodic boundaries, band structures, phonon spectra, Youngís modulus, tensile strength, MOS-F for UV spectra, intersystem crossing, excited states in solution, etc.

MOPAC is a general-purpose semi-empirical quantum mechanics package for the study of chemical and physical properties and reactions in gas, solution or solid-state. MOPAC is used to directly predict numerous chemical and physical properties such as Gibbs free energies, activation energies, reaction paths, dipole moments, non-linear optical properties and infrared spectra, etc. It is also used as the basis of quantitative structure-property (QSPR or QSAR) relationships, to predict a wide variety of biological, chemical and physical properties including, carcinogenicity, vapor pressure, water solubility, and reaction rates, etc. MOPAC includes the semi-empirical Hamiltonians, MNDO, MINDO/3, AM1, PM3 and MNDO-d. These methods have been calibrated using experimental data for thermodynamic properties such as heats of formation. MOPAC is the most widely distributed semi-empirical quantum mechanics program in use throughout the world, with over 50,000 licensed copies. It has been developed over the past 15 years under the direction of Dr. J. J. P. Stewart. The latest version, MOPAC 2000, is fully supported by Fujitsu Limited and runs on a wide variety of platforms from personal computers with Windows NT/95/98, to parallel supercomputers under UNIX.

Ad Emmen