CAChe WorkSystem

II. Product Summaries The BioSciences Group of Fujitsu Computer Systems provides software to help the scientists involved in the design and computational study of compounds with applications in pharmaceutical and agricultural industries. The software programs offered include MaterialsExplorer, MOPAC 2002, and a suite of products under the CAChe name such as Quantum C AChe, BioMedCAChe, and CAChe WorkSystem, etc. 

CAChe WorkSystem Pro, and BioMedCAChe provide the necessary tools to execute tasks involved in in silico compound screening such as docking, ligand tune-up, etc. MOPAC 2002 s MOZYME now allows the execution of semi-empir-ical calculations of large molecules (proteins, polymers, semiconductors, and crystals) in a quick yet accurate fashion. For the scientists that need to work on molecules whose parameters are either not included in MOPAC 2002 or that need to tune-up particular parameters based on ab initio or experimental data, Fujitsu offers its services to customize parameters on contractual basis. 

This method has been used extensively in the literature for the calculation of molecular hyperpolarizabilities. The calculations employed here utilized the MOPAC and ZINDO methods within the 4.0.1 CAChe Worksystem (Oxford Molecular) software package. MNDO-AM1 method and parameterization M. J. S. Dewar and M. L. McKee, J. Am. Chem. Soc., 1977, 99, 5231. Oscillator strengths were calculated using the ZINDO method. 

Their QSAR between CC50 and each descriptor delineated from the molecular structure was investigated by CAChe Worksystem 4.9 project reader. 

By determining the most stable conformation of 13 imidazole derivatives, their structure was approximated to the molecular form present in vivo (biomimetic). The most stable structure was next determined by CAChe Worksystem 4.9 MOPAC (PM3) (Fig. 2). The CC50 value (determined by experiments) against HL-60 and HSC-3 cells, and chemical descriptors (determined by calculations) such as heat of formation (COSMO), stability of... 

O Schwahn, J Weber, B Minder, A Baiker. Int J Quant Chem 52 191-197, 1994. CAChe Worksystem V3.7. CAChe Scientific Inc., Beaverton, OR, 1995. 

In order to investigate the reaction mechanism, semi-empirical calculation was performed by using MOP AC ver. 6.10 in CAChe Worksystem (Sony-Tektronix) (33). We used perfluoroalkyl compounds such as CF4 and C5F12 instead of PTFE in order to reduce calculation time (eg. 2). The saddle point and enthalpy of formation in model reactions was obtained using PM3 as Hamiltonian (19). Table II shows... 

The innages were produced with a CAChe WorkSystem (CAChe Scientific). 

Graphics with semiempirical MO calculations using a CAChe WorkSystem. For a more complete discussion of the molecular orbitals of methane, see Jorgensen, W. L. Salem, L. The Organic Chemist s Book of Orbitals Academic Press New York, 1973 p. 68. 

CAChe WorkSystem is a stand-alone advanced computer-aided chemistry package utilizing classical and semiempirical methods it integrates all the modules available in Quantum CAChe with the ProjectLeader Interface. The performance of the CAChe WorkSystem can be increased further by connecting it to CAChe GroupServer. 

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