Annual reports in computational chemistry最新文献_第10页

Chapter 13 Principal Components Analysis: A Review of its Application on Molecular Dynamics Data 第13章主成分分析在分子动力学数据中的应用综述

Annual reports in computational chemistry Pub Date : 2006-01-01 DOI: 10.1016/S1574-1400(06)02013-5

S. A. Stein, Anne E. Loccisano, S. Firestine, J. Evanseck

引用次数: 61

Chapter 16 Recent Evaluations of High Throughput Docking Methods for Pharmaceutical Lead Finding – Consensus and Caveats 第16章药物先导物发现的高通量对接方法的最新评价——共识和注意事项

Annual reports in computational chemistry Pub Date : 2006-01-01 DOI: 10.1016/S1574-1400(06)02016-0

W. Cornell

引用次数: 6

Chapter 1 Real-World Kinetics via Simulations 第一章真实世界动力学模拟

Annual reports in computational chemistry Pub Date : 2006-01-01 DOI: 10.1016/S1574-1400(06)02001-9

F. A. Houle, W. Hinsberg

引用次数: 2

Chapter 6 Hybrid Explicit/Implicit Solvation Methods 第六章混合显式/隐式溶剂化方法

Annual reports in computational chemistry Pub Date : 2006-01-01 DOI: 10.1016/S1574-1400(06)02006-8

Asim Okur, C. Simmerling

引用次数: 20

Chapter 9 Molecular Similarity: Advances in Methods, Applications and Validations in Virtual Screening and QSAR. 第九章分子相似性:虚拟筛选和QSAR的方法、应用和验证进展。

Annual reports in computational chemistry Pub Date : 2006-01-01 Epub Date: 2006-11-07 DOI: 10.1016/S1574-1400(06)02009-3

Andreas Bender, Jeremy L Jenkins, Qingliang Li, Sam E Adams, Edward O Cannon, Robert C Glen

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引用次数: 15

Chapter 11 Recent Advances in Design of Small-Molecule Ligands to Target Protein–Protein Interactions 第11章小分子配体设计与蛋白-蛋白相互作用的最新进展

Annual reports in computational chemistry Pub Date : 2006-01-01 DOI: 10.1016/S1574-1400(06)02011-1

Chao-Yie Yang, Shaomeng Wang

引用次数: 0

Chapter 14 Solvent Effects on Organic Reactions from QM/MM Simulations 第十四章QM/MM模拟中溶剂对有机反应的影响

Annual reports in computational chemistry Pub Date : 2006-01-01 DOI: 10.1016/S1574-1400(06)02014-7

O. Acevedo, W. L. Jorgensen

引用次数: 9

Time-Dependent Density Functional Theory in Quantum Chemistry 量子化学中时变密度泛函理论

Annual reports in computational chemistry Pub Date : 2005-01-01 DOI: 10.1016/S1574-1400(05)01002-9

F. Furche, K. Burke

引用次数: 46

Chapter 3 Computational Thermochemistry: A Brief Overview of Quantum Mechanical Approaches 第三章计算热化学:量子力学方法的简要概述

Annual reports in computational chemistry Pub Date : 2005-01-01 DOI: 10.1016/S1574-1400(05)01003-0

Jan M. L. Martin

引用次数: 32

Chapter 9 Calculating Binding Free Energy in Protein–Ligand Interaction 第九章计算蛋白质-配体相互作用中的结合自由能

Annual reports in computational chemistry Pub Date : 2005-01-01 DOI: 10.1016/S1574-1400(05)01009-1

K. Raha, K. Merz

引用次数: 30