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浏览/检索结果: 共7条，第1-7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 Theoretical study on the structures and properties of mixtures of urea and choline chloride 期刊论文 journal of molecular modeling, 2013, 卷号: 19, 期号: 6, 页码: 2433-2441 作者:  Sun, Hui;  Li, Yan;  Wu, Xue;  Li, Guohui 收藏  |  浏览/下载：13/0  |  提交时间：2014/09/11 Deep eutectic solvent  Dynamic structure  Property  Molecular dynamic simulation   Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials 期刊论文 journal of molecular modeling, 2013, 卷号: 19, 期号: 2, 页码: 551-558 作者:  Xu, Peijun;  Shen, Hujun;  Yang, Lu;  Ding, Yang;  Li, Beibei 收藏  |  浏览/下载：31/0  |  提交时间：2014/09/11 Ab initio QM  AMOEBA force field  Coarse-grained model  Diffusion coefficient  Radial distribution function   Exploring the structure requirement for KC theta inhibitory activity of pyridinecarbonitrile derivatives: an in silico analysis 期刊论文 journal of molecular graphics & modelling, 2012, 卷号: 34, 页码: 76-88 作者:  Li, Yan;  Hao, Ming;  Ren, Hong;  Zhang, Shuwei;  Wang, Xia 收藏  |  浏览/下载：26/0  |  提交时间：2013/10/11 Protein kinase C theta  CoMFA  CoMSIA  3D-QSAR  Molecular docking  Molecular dynamics   Investigation of Family 18 Chitinases and Inhibitors by Computer-Aided Approaches 期刊论文 current drug targets, 2012, 卷号: 13, 期号: 4, 页码: 502-511 作者:  Chu, Huiying;  Wang, Jinan;  Shen, Hujun;  Yang, Yongliang;  Zhu, Weiliang 收藏  |  浏览/下载：21/0  |  提交时间：2013/10/11 Chitinases  chitinase inhibitors  computer-aided approach   Bridging the Gap Between Optical Spectroscopic Experiments and Computer Simulations for Fast Protein Folding Dynamics 期刊论文 current physical chemistry, 2012, 卷号: 2, 页码: 45 RaymondZCui; DanielAdrianoSilva; 宋建; GregoryRBowman; 庄巍; 黄旭辉 收藏  |  浏览/下载：23/0  |  提交时间：2013/10/11 Realistic Protein Folding with Next Generation Methodology and Supercomputer 会议论文 international symposium on theoretical and computational chemistry – 2010:high performance computing simulations, 中国, 2010-12-05 李国辉 收藏  |  浏览/下载：8/0  |  提交时间：2011/07/11 Toward Investigating Protein Folding Using the Combination of Computer Simulation and Spectroscopy 会议论文 international symposium on theoretical and computational chemistry –2010:high performance computing simulations, 中国, 2010-12-05 庄巍 收藏  |  浏览/下载：24/0  |  提交时间：2011/07/11