机构

• 上海药物研究所 [11]
• 大连化学物理研究所 [2]
• 化学研究所 [1]
• 过程工程研究所 [1]
• 中国科学院大学 [1]

采集方式

• OAI收割 [15]
• iSwitch采集 [1]

内容类型

• 期刊论文 [16]

发表日期

• 2022 [1]
• 2021 [1]
• 2019 [3]
• 2018 [1]
• 2017 [2]
• 2016 [2]
• 更多

学科主题

筛选

浏览/检索结果: 共16条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择提交时间升序提交时间降序发表日期升序发表日期降序题名升序题名降序作者升序作者降序 Replica Exchange Molecular Dynamics 期刊论文  OAI收割 PROGRESS IN CHEMISTRY, 2022, 卷号: 34, 期号: 2, 页码: 384-396 作者:  Peng, Cheng;  Wu, Leyun;  Xu, Zhijian;  Zhu, Weiliang   |  收藏  |  浏览/下载：13/0  |  提交时间：2022/08/16 replica exchange molecular dynamics  variation  sampling efficiency  number of replica  conformational change   Increasing the Sampling Efficiency of Protein Conformational Change by Combining a Modified Replica Exchange Molecular Dynamics and Normal Mode Analysis 期刊论文  OAI收割 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 卷号: 17, 期号: 1, 页码: 13-28 作者:  Peng, Cheng;  Wang, Jinan;  Shi, Yulong;  Xu, Zhijian;  Zhu, Weiliang   |  收藏  |  浏览/下载：16/0  |  提交时间：2021/05/24 Deciphering molecular mechanism behind conformational change of the Sao Paolo metallo-beta-lactamase 1 by using enhanced sampling 期刊论文  OAI收割 JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2019, 页码: 12 作者:  Chen, Jianzhong;  Wang, Jinan;  Pang, Laixue   |  收藏  |  浏览/下载：23/0  |  提交时间：2020/07/01 Sao paolo metallo-beta-lactamase-1  REMD simulations  normal mode analysis  principal component analysis  drug resistance of antibiotics   CHARMM-GUI DEER facilitator for spin-pair distance distribution calculations and preparation of restrained-ensemble molecular dynamics simulations 期刊论文  OAI收割 JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 页码: 6 作者:  Qi, Yifei;  Lee, Jumin;  Cheng, Xi;  Shen, Rong;  Islam, Shahidul M.   |  收藏  |  浏览/下载：23/0  |  提交时间：2020/07/01 MDDS simulation  reMD simulation  spin label  EPR  DEER  CHARMM-GUI   Selective enhanced sampling in dihedral energy facilitates overcoming the dihedral energy increase in protein folding and accelerates the searching for protein native structure 期刊论文  OAI收割 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 卷号: 21, 期号: 20, 页码: 10423-10435 作者:  Shao, Qiang;  Yang, Lijiang;  Zhu, Weiliang   |  收藏  |  浏览/下载：6/0  |  提交时间：2020/07/01 Exploring molecular mechanism of allosteric inhibitor to relieve drug resistance of multiple mutations in HIV-1 protease by enhanced conformational sampling 期刊论文  OAI收割 PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2018, 卷号: 86, 期号: 12, 页码: 1294-1305 作者:  Chen, Jianzhong;  Peng, Cheng;  Wang, Jinan;  Zhu, Weiliang   |  收藏  |  浏览/下载：59/0  |  提交时间：2019/01/08 allosteric inhibitor  HIV-1 protease  MM-GBSA  normal mode analysis  REMD   Sampling conformational space of intrinsically disordered proteins in explicit solvent: Comparison between well-tempered ensemble approach and solute tempering method 期刊论文  OAI收割 JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2017, 卷号: 72, 页码: 136-147 作者:  Han, Mengzhi;  Xu, Ji;  Ren, Ying 收藏  |  浏览/下载：31/0  |  提交时间：2017/05/02 Intrinsically disordered protein  Well-tempered ensemble  Replica exchange with solute tempering  Free energy surface  Molecular dynamics   Determining Protein Folding Pathway and Associated Energetics through Partitioned Integrated-Tempering-Sampling Simulation 期刊论文  OAI收割 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 3, 页码: 1229-1243 作者:  Shao, Qiang;  Shi, Jiye;  Zhu, Weiliang   |  收藏  |  浏览/下载：8/0  |  提交时间：2019/01/08 Enhanced conformational sampling technique provides an energy landscape view of large-scale protein conformational transitions 期刊论文  OAI收割 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 卷号: 18, 期号: 42, 页码: 29170-29182 作者:  Shao, Qiang   |  收藏  |  浏览/下载：13/0  |  提交时间：2019/01/08 The effects of organic solvents on the folding pathway and associated thermodynamics of proteins: a microscopic view 期刊论文  OAI收割 SCIENTIFIC REPORTS, 2016, 卷号: 6 作者:  Yu, Yuqi;  Wang, Jinan;  Shao, Qiang;  Shi, Jiye;  Zhu, Weiliang   |  收藏  |  浏览/下载：13/0  |  提交时间：2019/01/08