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beefly专家顾问 (职业作家)
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【分享】Molecular Operating Environment v2007.09下载
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Molecular Operating Environment 2007.09 | 700 MB Molecular Operating Environment v2007.09 integrates tools for computer-assisted drug discovery. Explore MOE's functionality in the following areas: Pharmacophore Discovery, Protein Modeling & Bioinformatics Medicinal Chemistry Applications, Molecular Modeling & Simulations, Structure-Based Design, Cheminformatics & QSAR, and, High Throughput Discovery. Pharmacophore Discovery ~~~~~~~~~~~~~~~~~~~~~~~~~ Scaffold Replacement Pharmacophore Elucidation Pharmacophore Search High Throughput Conformational Analysis Pharmacophore Query Editor Pharmacophore Consensus Protein Modeling & Bioinformatics ~~~~~~~~~~~~~~~~~~~~~~~~~ Protein Structure & Family Databases Fold Identification Structural Family Analysis Mutation & Rotamer Exploration Multiple Alignment Homology Modeling Structural Quality Assessment Medicinal Chemistry Applications ~~~~~~~~~~~~~~~~~~~~~~~~~ MOE/web LigX : Ligand Explorer Ligand  rotein Interaction DiagramsMolecular Surfaces and Maps Scaffold Replacement Molecular Descriptors Flexible Alignment of Small Molecules Molecular Modeling & Simulations ~~~~~~~~~~~~~~~~~~~~~~~~~ Builders & Data Import/Export Molecular Mechanics & Dynamics: MOE contains an integrated multiprocessor forcefield engine with open parameterization. Parameters for AMBER '89/94/99, CHARMM22/27, MMFF94(s), OPLS-AA and Engh-Huber models are included with the distribution. Implicit Solvent Electrostatics Conformational Analysis Flexible Alignment of Small Molecules Diffraction Simulation Quantum Calculations: MOE provides interfaces to popular ab initio, semi-empirical and density functional codes such as GAMESS, Gaussian, ADF, MOPAC and MOPAC 2007. Structure-Based Design ~~~~~~~~~~~~~~~~~~~~~~~~~ Active Site Detection Ligand rotein Interaction DiagramsMolecular Surfaces and Maps Protonate3D Ligand-Receptor Docking Multi-Fragment Search LigX : Ligand Explorer Cheminformatics & QSAR ~~~~~~~~~~~~~~~~~~~~~~~~~ SD Pipeline Command Line Tools Tautomer and Titration Enumeration Molecular Descriptors Similarity, Diversity & Fingerprints High Throughput Conformational Search QSAR/QSPR Predictive Modeling Consensus Modeling High Throughput Discovery ~~~~~~~~~~~~~~~~~~~~~~~~~ VSA Descriptors HTS-Binary QSAR Focused Combinatorial Library Design Diverse Combinatorial Library Design Combinatorial Library Enumeration RECAP Analysis and Synthesis Methods Development & Deployment ~~~~~~~~~~~~~~~~~~~~~~~~~ Scientific Vector Language (SVL) Background Computing Cluster Computing Computer Platforms Java Subsystem MOE/web iNFO: http://www.chemcomp.com/software.htm iNSTALL iNFO: 1.) unpack the files 2.) burn or mount the image 3.) install 4.) Check Shooters dir ! http://uploaded.to/file/4vmd59/M ... -SHooTERS.part1.rar http://uploaded.to/file/jnprt3/M ... -SHooTERS.part2.rar http://uploaded.to/file/49w4uh/M ... -SHooTERS.part3.rar http://uploaded.to/file/z7tz8t/M ... -SHooTERS.part4.rar [ Last edited by woshilsh on 2009-6-13 at 22:50 ] |
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beefly
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beefly
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