Starting your molecular modeling effort at minimal cost! Copyright Stephen Bowlus 2003 (C) We can offer support for the following software packages. These have been used by us and found to be of tremendous benefit. These packages can be freely downloaded from the Web. Some sites will require the user to register, but the program is free. TASK PACKAGE SOURCE URL Structure drawing and editing (3D) ACD/ChemSketch Freeware ACD Labs http://www.acdlabs.com Structure file conversion Babel (and variants) Several sources Source for OpenBabel Molecular mechanics and dynamics Tinker Jay Ponder Lab, Washington U http://dasher.wustl.edu/tinker Biopolymer MD NAMD Theoretical Biophysics Group Univ. of Illinois http://www.ks.uiuc.edu/Development Molecular/Biopolymer rendering VMD Theoretical Biophysics Group Univ. of Illinois http://www.ks.uiuc.edu/Development PyMol DeLano Scientific LLC http://www.delanoscientific.com http://pymol.sourceforge.net/ QSAR Descriptors DRAGON Milano Chemometrics and QSAR Univ. Milan http://www.disat.unimib.it/chm Sterimol QCPE/Steve Bowlus ChemTKLite Sage Informatics LLC http://www.sageinformatics.com/ ADME (LogP, LogS) CHEMICALC-2 QCPE/Steve Bowlus Data set development ChemTKLite Sage Informatics LLC http://www.sageinformatics.com/ QSAR (statistical modeling) R R Project http://www.r-project.org 3-D QSAR SOMFA2 Peter Winn and Daniel Robinson http://bellatrix.pcl.ox.ac.uk/ Semi-empirical quantum mechanics MOPAC (and variants) WinMopac QCPE, CCL http://www.psu.ru/science/soft/winmopac/index_e.html Solvation effects AMSOL QCPE Ab initio Quantum mechanics GAMESS Gordon Research Group Iowa St. Univ. http://www.msg.ameslab.gov/GAMESS/GAMESS.html PC GAMESS Gordon Research Group Iowa St. Univ. http://www.msg.ameslab.gov/GAMESS/pcgamess.shtml Scoring X-Score U. Michigan Medical School http://sw16.im.med.umich.edu/software/xtool/ Docking etc. ArgusDock ArgusLab http://www.arguslab.com DISCLAIMER: By choosing to use information on this page, you agree that access to this page provides you with links only; Seascape Learning, LLC (Seascape) does not distribute any of these programs; we are not authorized to issue licenses, registration, etc., for these softwares; you as an end-user organization is responsible for obtaining any needed licenses and observing the terms of license agreements under international law. Seascape can provide you with general assistance and guidance in the use of these programs, should you choose to use our support services.

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