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CORC

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Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors 期刊论文
http://dx.doi.org/10.1002/jcc.23303, 2013
Rao, Li; Zhang, Igor Ying; Guo, Wenping; Feng, Li; Meggers, Eric; Xu, Xin; 徐昕; ERIC MEGGERS
收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22
THE MECHANISM OF ACID-CATALYZED DECARBOXYLATION OF PYRROLE-2-CARBOXYLIC ACID: INSIGHTS FROM CLUSTER-CONTINUUM MODEL CALCULATIONS 期刊论文
http://dx.doi.org/10.1142/S021963361350017X, 2013
Liang, Jinxia; Wang, Binju; Cao, Zexing; 曹泽星
收藏  |  浏览/下载：3/0  |  提交时间：2015/07/22
Free energy decomposition analysis of bonding and nonbonding interactions in solution 期刊论文
2012
Su, Peifeng; 苏培峰; Liu, Hui; Wu, Wei; 吴伟
收藏  |  浏览/下载：2/0  |  提交时间：2013/03/08
Crystal morphology study of N,N '-diacetylchitobiose by molecular dynamics simulation 期刊论文
2011
Yang, Liulin; Dong, Yanming; 董炎明
收藏  |  浏览/下载：2/0  |  提交时间：2012/02/19
Tautomerization, Solvent Effect and Binding Interaction on Vibrational Spectra of Adenine-Ag+ Complexes on Silver Surfaces: A DFT Study 期刊论文
http://dx.doi.org/10.1021/jp201977z, 2011
Huang, R.; Zhao, L. B.; Wu, D. Y.; Tian, Z. Q.; 田中群
收藏  |  浏览/下载：3/0  |  提交时间：2013/12/12
Tautomerization, Solvent Effect and Binding Interaction on Vibrational Spectra of Adenine-Ag(+) Complexes on Silver Surfaces: A DFT Study 期刊论文
2011
Huang, Rong; Zhao, Liu-Bin; Wu, De-Yin; 吴德印; Tian, Zhong-Qun; 田中群
收藏  |  浏览/下载：4/0  |  提交时间：2012/03/01
Electronic Properties and Desolvation Penalties of Metal Ions Plus Protein Electrostatics Dictate the Metal Binding Affinity and Selectivity in the Copper Efflux Regulator 期刊论文
http://dx.doi.org/10.1021/ja103742k, 2010
Rao, Li; Cui, Qiang; Xu, Xin; 徐昕
收藏  |  浏览/下载：55/0  |  提交时间：2015/07/22
Mechanism of Acid-Catalyzed Hydrolysis of Formamide from Cluster-Continuum Model Calculations: Concerted versus Stepwise Pathway 期刊论文
http://dx.doi.org/10.1021/jp106560s, 2010
Wang, BJ; Cao, ZX; 曹泽星
收藏  |  浏览/下载：5/0  |  提交时间：2013/12/12
VBSM: A Solvation Model Based on Valence Bond Theory 期刊论文
2008
Su, Peifeng; Wu, Wei; 吴玮; Kelly, Casey P.（Univ Minnesota, Inst Supercomp）; Cramer, Christopher J.（Univ Minnesota, Inst Supercomp）; Truhlar, Donald G.（Univ Minnesota, Inst Supercomp）
收藏  |  浏览/下载：1/0  |  提交时间：2011/04/26
Heterolytic bond dissociation in water: Why is it so easy for C4H9Cl but not for C3H9SiCl? 期刊论文
2008
Su, Peifeng; Song, Lingchun; Wu, Wei; 吴玮; Shaik, Sason（Hebrew Univ Jerusalem, Dept Organ Chem）; Hiberty, Philippe C.（Univ Paris 11, CNRS）
收藏  |  浏览/下载：4/0  |  提交时间：2011/04/26

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