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【3.9GB】SCHRODINGER Suite 2013.3 医药软件

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发表于 2019-2-15 22:41:46 | 显示全部楼层 |阅读模式
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Schrödinger提供致力于解决药物研究中挑战的完整软件套装。对于以结构为基础的药物设计,Prime是一款精确蛋白质结构预测软件包;Glide执行准确,迅速的配体-受体对接;Liaison预测结合与亲和力;QSite用来研究蛋白质活性区域内的反应机制;Schrödinger还提供Phase用于作基于配体的药效建模,QikProp用于候选药物的ADME性状预测。另外,LigPrep是一款用于深度计算机分析配体库准备的快速2D至3D转换程序。最近,Schrödinger还引入CombiGlide用于焦点库设计,引入Epik对生物环境中的配体质子化状态做精确枚举。 此外,Schrödinger还提供利用计算化学最新技术的产品。Jaguar,高性能初始量子力学组件,MacroModel,分子模拟领域最受信赖的名字,已经广泛地应用于从材料到生命科学等全面的化学研究中。Strike是一款用于检查组织性能关系的化学方法统计程序包。 Maestro是所有Schrödinger计算机程序的用户接口,提供提供强大、充分集成的分子的显现和分析环境。
There are a huge number of new features and improvements in the small molecule drug discovery suite as well as Materials Science. However a couple of features caught my eye, pKa prediction for both rule-based and QM-based methods has been improved. Covalent ligand docking has been added and includes a variety of common docking chemistries. Improved pi-stacking interactions in docking. The molecular dynamics has been updated and now includes support for GPU-acceleration. The QM tools look to have been updated and the interface improved. ADME tools have been updated and in particular P450 site of metabolism has improved accuracy. Predictive capabilities that can be applied across a wide range of chemical systems, including ,Reaction thermochemistry and reaction path exploration ,Rate constants for reactions and transport from transition state theory ,Validated models for calculating oxidation and reduction potentials, Accurate heats of formation and atomization energies for larger systems, Reliable properties for systems containing transition metals,Efficient calculation of electric field dependent properties,Prediction of vibrational and electronic spectra for complex systems,Multiple pre-defined calculation modes representing tested simulation parameters balancing speed and accuracy. There has also been an update to PYMOL with improved rendering speeds and a couple of bug fixes. New features in Schrödinger Software Release 2013: here About Schrödinger, L.L.C. Schrödinger, L.L.C. is a scientific leader in computational drug design for pharmaceutical and biotechnology research. The company makes significant investments in R&D, which has led to major advances in the field of computational chemistry. Schrödinger has achieved breakthroughs in quantum chemistry, molecular modeling, force fields, molecular dynamics, protein structure determination, and docking. Schrödinger's methods development and applications papers have over one thousand citations and are among the most-cited scientific publications. The company's full product offerings range from general molecular modeling programs to a comprehensive suite of drug design software, including both ligand- and structure based methods. Schrödinger, L.L.C. is located at 101 SW Main Street, Suite 1300, Portland, OR 97204.
Name: Schrödinger Suite
Version: (32bit) 2013.1 Non Commercial
Interface: english
OS: Windows XP / Vista / Seven
Size: 3.9 Gb
SCHRODINGER Suite 2013.3



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