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浏览/检索结果: 共38条，第1-10条 帮助 限定条件 学科主题：物理化学     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Bridging the Missing Link between Structure and Fidelity of the RNA-Dependent RNA Polymerase from Poliovirus through Free Energy Simulations 期刊论文 journal of chemical theory and computation, 2014, 卷号: 10, 期号: 11, 页码: 5195-5205 作者:  Shen, Hujun;  Li, Guohui 收藏  |  浏览/下载：26/0  |  提交时间：2015/11/16 Photochemical dynamics simulations for trans-cis photoisomerizations of azobenzene and bridged azobenzene 期刊论文 computational and theoretical chemistry, 2014, 卷号: 1031, 期号: 1, 页码: 13-21 作者:  Gao, Ai-Hua;  Li, Bin;  Zhang, Pei-Yu;  Liu, Jianyong 收藏  |  浏览/下载：13/0  |  提交时间：2014/09/11 Azobenzene  Bridged azobenzene  Surface hopping method  Dynamics simulations  Zhu-Nakamura theory   Cation effect in the ionic solution optical Kerr effect measurements: A simulation study 期刊论文 journal of chemical physics, 2014, 卷号: 140, 期号: 5, 页码: 054507 作者:  Zhang, Ruiting;  Zhuang, Wei 收藏  |  浏览/下载：22/0  |  提交时间：2014/09/11 Anisotropic Coarse-Grained Model for Proteins Based On Gay-Berne and Electric Multipole Potentials 期刊论文 journal of chemical theory and computation, 2014, 卷号: 10, 期号: 2, 页码: 731-750 作者:  Shen, Hujun;  Li, Yan;  Ren, Pengyu;  Zhang, Dinglin;  Li, Guohui 收藏  |  浏览/下载：19/0  |  提交时间：2015/11/16 Effect of Ion Pairing on the Solution Dynamics Investigated by the Simulations of the Optical Kerr Effect and the Dielectric Relaxation Spectra 期刊论文 journal of physical chemistry b, 2013, 卷号: 117, 期号: 49, 页码: 15395-15406 作者:  Zhang, Ruiting;  Zhuang, Wei 收藏  |  浏览/下载：17/0  |  提交时间：2014/09/11 Catalytic properties of extraframework iron-containing species in ZSM-5 for N2O decomposition 期刊论文 journal of catalysis, 2013, 卷号: 308, 页码: 386-397 作者:  Li, Guanna;  Pidko, Evgeny A.;  Filot, Ivo A. W.;  van Santen, Rutger A.;  Li, Can 收藏  |  浏览/下载：17/0  |  提交时间：2014/09/11 Fe/ZSM-5  DFT calculations  Zeolite  Reaction mechanism  Binuclear complexes  N2O decomposition  Microkinetic modeling   UNDERSTANDING THE MOLECULAR MECHANISM OF BINDING MODES OF AURORA A INHIBITORS BY LONG TIME SCALE GPU DYNAMICS 期刊论文 journal of theoretical & computational chemistry, 2013, 卷号: 12, 期号: 8, 页码: 1341003 作者:  Fu, Ting;  Wu, Xue;  Xiu, Zhilong;  Wang, Jinguang;  Yin, Liu 收藏  |  浏览/下载：24/0  |  提交时间：2014/09/11 Aurora A  molecular dynamics simulations  MM-PB/GBSA   Stability of polar ZnO surfaces studied by pair potential method and local energy density method 期刊论文 theoretical chemistry accounts, 2013, 卷号: 133, 期号: 1, 页码: 1427 作者:  Sun, Keju;  Su, Hai-Yan;  Li, Wei-Xue 收藏  |  浏览/下载：19/0  |  提交时间：2014/09/11 ZnO  Polar surfaces  The stability  Pair potential method  Local energy density method   Fundamental Reaction Pathway and Free Energy Profile for Butyrylcholinesterase-Catalyzed Hydrolysis of Heroin 期刊论文 biochemistry, 2013, 卷号: 52, 期号: 37, 页码: 6467-6479 作者:  Qiao, Yan;  Han, Keli;  Zhan, Chang-Guo 收藏  |  浏览/下载：18/0  |  提交时间：2014/09/11 A simple but effective modeling strategy for structural properties of non-heme Fe(II) sites in proteins: Test of force field models and application to proteins in the AlkB family 期刊论文 journal of computational chemistry, 2013, 卷号: 34, 期号: 19, 页码: 1620-1635 作者:  Pang, Xueqin;  Han, Keli;  Cui, Qiang 收藏  |  浏览/下载：15/0  |  提交时间：2014/09/11 DNA repair enzymes  molecular dynamics  non-heme iron  crystal packing  protein-DNA interaction