机构

• 过程工程研究所 [4]
• 青岛生物能源与过程研... [2]
• 近代物理研究所 [2]
• 大连化学物理研究所 [1]
• 武汉物理与数学研究所 [1]
• 武汉植物园 [1]
• 更多

采集方式

• OAI收割 [11]

内容类型

• 期刊论文 [11]

发表日期

• 2022 [1]
• 2021 [1]
• 2020 [1]
• 2019 [3]
• 2018 [1]
• 2016 [3]
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学科主题

• 支撑与管理::仿真与... [1]

筛选

浏览/检索结果: 共11条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Molecular dynamics simulations of ovalbumin adsorption at squalene/ water interface 期刊论文  OAI收割 CHINESE JOURNAL OF CHEMICAL ENGINEERING, 2022, 卷号: 50, 页码: 369-378 作者:  Xiong, Qingxia;  Ren, Ying;  Xia, Yufei;  Ma, Guanghui;  Noda, Reiji   |  收藏  |  浏览/下载：21/0  |  提交时间：2023/02/24 Molecular dynamics simulation  Metadynamics  Protein adsorption  Structural stability  Ovalbumin   Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics 期刊论文  OAI收割 MOLECULAR SIMULATION, 2021, 页码: 10 作者:  Yang, Xue-Dan;  Chen, Wei;  Ren, Ying;  Chu, Liang-Yin   |  收藏  |  浏览/下载：38/0  |  提交时间：2021/03/29 Poly(N-isopropylacrylamide)  Coarse-grained molecular dynamics  free energy  metadynamics   Revealing the Positive Binding Cooperativity Mechanism between the Orthosteric and the Allosteric Antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations 期刊论文  OAI收割 ACS CHEMICAL NEUROSCIENCE, 2020, 卷号: 11, 期号: 4, 页码: 628-637 作者:  An, Xiaoli;  Bai, Qifeng;  Bing, Zhitong;  Liu, Hongli;  Zhang, Qianqian   |  收藏  |  浏览/下载：28/0  |  提交时间：2022/01/18 CC chemokine receptor 2  orthosteric antagonist  allosteric antagonist  binding cooperativity  metadynamics simulation  Gaussian accelerated MD simulation   Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship 期刊论文  OAI收割 FRONTIERS IN CHEMISTRY, 2019, 卷号: 7, 页码: 15 作者:  Shi, Danfeng;  An, Xiaoli;  Bai, Qifeng;  Bing, Zhitong;  Zhou, Shuangyan   |  收藏  |  浏览/下载：14/0  |  提交时间：2022/01/19 PD-L1  small-molecule inhibitors  molecular dynamics simulation  metadynamics simulation  R-group QSAR   All-atom structure ensembles of islet amyloid polypeptides determined by enhanced sampling and experiment data restraints 期刊论文  OAI收割 PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2019, 卷号: 87, 期号: 7, 页码: 541-550 作者:  Su, Xinyue;  Wang, Ke;  Liu, Na;  Chen, Jiawen;  Li, Yong   |  收藏  |  浏览/下载：86/0  |  提交时间：2019/10/14 aggregation  chemical shift restraint  islet amylod polypeptide  metadynamics   All-atom structure ensembles of islet amyloid polypeptides determined by enhanced sampling and experiment data restraints 期刊论文  OAI收割 PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2019, 卷号: 87, 期号: 7, 页码: 541-550 作者:  Su, Xinyue;  Wang, Ke;  Liu, Na;  Chen, Jiawen;  Li, Yong   |  收藏  |  浏览/下载：23/0  |  提交时间：2019/10/17 aggregation  chemical shift restraint  islet amylod polypeptide  metadynamics   The cloud point phenomenon of ionic surfactants: A view from molecular dynamics and metadynamics simulation 期刊论文  OAI收割 JOURNAL OF MOLECULAR LIQUIDS, 2018, 卷号: 269, 页码: 298-303 作者:  Liu, Guokui;  Feng, Jin;  Wang, Honglei;  Gao, Fengfeng   |  收藏  |  浏览/下载：46/0  |  提交时间：2018/12/21 Molecular dynamics  Metadynamics simulations  Cloud point  Tetrabutylammonium dodecyl sulfate   Simulation of coupled folding and binding of an intrinsically disordered protein in explicit solvent with metadynamics 期刊论文  OAI收割 JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2016, 卷号: 68, 期号: JULY, 页码: 114-127 作者:  Han, Mengzhi;  Xu, Ji;  Ren, Ying;  Li, Jinghai 收藏  |  浏览/下载：35/0  |  提交时间：2016/11/21 Measles virus nucleoprotein  Intrinsically disordered protein  Coupled folding and binding  Molecular dynamics  Metadynamics  Free energy surface   Free Energy Simulations with the AMOEBA Polarizable Force Field and Metadynamics on GPU Platform 期刊论文  OAI收割 JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 卷号: 37, 期号: 6, 页码: 614-622 作者:  Zhang, Yuebin;  Li, Guohui;  Peng, Xiangda;  Chu, Huiying   |  收藏  |  浏览/下载：28/0  |  提交时间：2019/06/20 Amoeba Polarizable Force Field  Metadynamics  Gpu Acceleration  Free Energy Simulations  Openmm  Plumed  Alanine Dipeptide  Water Simulation   Simulations of flow induced structural transition of the beta-switch region of glycoprotein Ib alpha 期刊论文  OAI收割 BIOPHYSICAL CHEMISTRY, 2016, 卷号: 209, 期号: FEB, 页码: 9-20 作者:  Han, Mengzhi;  Xu, Ji;  Ren, Ying;  Li, Jinghai 收藏  |  浏览/下载：18/0  |  提交时间：2016/04/14 Glycoprotein Ib alpha  Protein conformational transition  Metadynamics  Free energy landscape  Molecular dynamics