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VeraChem：免费的产生分子三维构象，计算部分电荷，以及筛选的软件（XP版)
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新的产生分子三维构象，计算部分电荷，以及筛选的软件， 关键的一点是：这些都是免费的。 知道2d－3d的常用程序corina是多少银子么？那你就知道这个软件的价值了！：） Free tools for conformer generation and partial charge assignment VeraChem is pleased to announce the release of three new products. All VeraChem products are now licensed free of charge to academic and other non-profit users! Vconf, conformational search for drug-like molecules. In "prep" mode, Vconf quickly generates 3D structures suitable for docking and other torsional search applications, with multiple outputs for distinct ring-puckers. In "search" model, Vconf carries out thorough conformational searches and provides high-quality, low-energy conformations. Special features include: - filtering to remove repeat conformations from the output, accounting for internal molecular symmetries - option to hold a set of atoms rigidly fixed in the input conformation - detailed control of chiral centers and double bond geometries. For more information and download, go to http://www.verachem.com/vconf.html. Vfilter, conformational filtering for drug-like molecules. Processes the output of Vconf or any other conformational analysis program to remove repeat conformations based upon energy or RMSD, accounting for symmetry. For more information and download, go to http://www.verachem.com/vfilter.html. Vrms, calculation of RMSDs of conformations of a drug-like molecule, accounting for symmetries. RMSD with superposition is suitable for free ligands in solution; RMSD without superposition is suitable for docked ligands. For more information and download, go to http://www.verachem.com/vrms.html Vcharge, rapid generation of RESP-like partial charges, is also available. For more information and download, go to http://www.verachem.com/vcharge.html. [ Last edited by bloveocean on 2007-3-17 at 22:34 ] |
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