这本是关于分子模拟的经典入门教材之一,全方位介绍 Monte-Carlo方法和分子动力学模拟。
2021-11-03 15:28:41 4.99MB Molecular Simulation 分子模拟
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分子动力学一一一从算法到应用 ,Understanding Molecular Simulation -From Algorithms to Applications,分子动力学模拟中文版。
2021-08-26 11:16:37 59.41MB 分子动力学
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分子模拟-从算法到应用(2002)
2021-08-24 11:14:10 8.43MB 分子模拟 从算法到应用
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陈正隆-《分子模拟的理论与实践》是一本很不错的书籍,这是接着上一个部分一块的,望大家喜欢
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陈教授经典之作,从事分子模拟的必看
2021-07-24 14:03:07 16.09MB 分子模拟 vasp lammps 材料计算
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分子模拟中径向分布函数g(r)的计算: 计算表达式: 物理意义: 流体中距一个分子为 r 处出现另一个分子的几率密度,它反映流体中短程有序的特点。 r r+r 在模拟中通常在盒子长度一半的范围内,考察g(r)随距离的变化。
2021-07-06 14:57:24 1.06MB fenzi moni
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分子模拟对接,用于个人的工作和学习。仅自己使用。
2021-06-30 09:49:38 23MB mvd_win4 分子模拟对接
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陈正隆-《分子模拟的理论与实践》讲习班教材(共2个分卷).part1.rar.RAR,这是一本不错的书籍,望大家喜欢。
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CCDC GOLD Suite 5.3 linux版 分子模型研究软件,分子对接模拟软件,包括安装包授权文件和补丁,补丁解压密码xiaoqq@foxmail.com GOLD has proven success in virtual screening, lead optimisation, and identifying the correct binding mode of active molecules. Comprehensively validated and widely used, GOLD enables you to make confident binding mode predictions, and achieve high database enrichments. GOLD reliably identifies the correct binding mode for a large range of test set cases, and has been shown to perform favourably against other docking tools in numerous independent studies. GOLD is highly configurable allowing you to take full advantage of your knowledge of a protein-ligand system in order to maximise docking performance. GOLD enables complete user control over speed versus accuracy settings, from efficient virtual screening of large compound libraries, to highly accurate exhaustive sampling for lead optimisation. With a wide range of available scoring functions and customisable docking protocols, GOLD provides consistently high performance across a diverse range of receptor types. GOLD accounts for receptor flexibility through side-chain flexibility and most importantly ensemble docking. Using a novel methodology which avoids computationally expensive sequential docking of ligands into multiple protein structures, ensemble docking with GOLD solves the challenge of model selection. A wide range of constraints can be employed to ensure, for example, that key H-bond interactions are fulfilled, or to bias docking results towards a known binding motif. Unfavourable ligand conformations can be eliminated by utilising customisable torsion angle distributions and an extensive library of ring conformations extracted from the Cambridge Structural Database.
2021-05-02 14:01:56 285.84MB CCDC 分子模拟对接