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Showing 1 to 5 of 5 for “"MOPAC"”.
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Σχεδιασμός και σύνθεση πεπτιδομιμητικών μορίων με βάση το τριμοριακό σύμπλοκο MHC-πεπτίδιο-TCR
… τα λογισμικά πρόγραμμα ΜΟΕ, AMBER, MOPAC και Gaussian σε λογισμικό περιβάλλον LINUX. Ακολούθησε η σύνθεση των προτεινόμενων αναλόγων, η ταυτοποίηση των οποίων έγινε με ESI-MS, 1H-NMR καθώς και 13C-NMR. Τα συντιθέμενα ανάλογα, δοκιμάστηκαν σε in vitro πειράματα με σκοπό την αξιολόγησή …
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INTEGRATION OF QUANTUM-MECHANICAL AND MOLECULAR DOCKING APPROACHES IN GLOBAL METHODS FOR METABOLISM PREDICTION OF XENOBIOTICS
… stereo-electronic descriptors calculated with MOPAC (PM7 Hamiltonian). Here, as a ligand-based approach, both methods have been extended using stereo-electronic descriptors calculated with density functional theory (DFT) to assess whether the use of features at a higher level of theory improves …
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Experiment, thermodynamic properties and modeling on combustion of methyl tert-butyl ether : isobutane and isobutene and thermodynamic properties of chloro alkanes and alkenes
… functional (B3LYP/631g(d)), semi-empirical MOPAC (PM3) molecular orbital calculations, and by group additivity estimation. Thermochemical kinetic parameters are developed for each elementary reaction path in these complex systems, and a chemical activation kinetic analysis using quantum …
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Design, Synthesis, Biological Evaluation And Molecular Modeling Studies Of Novel Multifunctional Neuroprotective Drugs For The Treatment Of Parkinson's Disease: An Effort Towards The Improvement Of In Vivo Efficacy And Modulation Of Alpha Synuclein Aggregation Property Of The Neuroprotective Parent
… calculation methods (Gasteinger-Huckel and MOPAC) were used. The presence of carbonyl group attached to piperazine ring and hydrophobic biphenyl ring was found to be one of the most important factors responsible for the D3 selectivity over D2.</p>
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Automatic Analysis and Validation of the Chemical Literature
Methods to automatically extract and validate data from the chemical literature in legacy formats to machine-understandable forms are examined. The work focuses of three types of data: analytical data reported in articles, computational chemistry output files and crystallographic information files …