机构

• 大连化学物理研究所 [4]
• 理论物理研究所 [3]
• 西北高原生物研究所 [3]
• 金属研究所 [1]
• 宁波材料技术与工程研... [1]
• 上海药物研究所 [1]
• 更多

采集方式

• OAI收割 [16]

内容类型

• 期刊论文 [16]

发表日期

• 2021 [1]
• 2020 [1]
• 2019 [1]
• 2017 [1]
• 2016 [1]
• 2013 [2]
• 更多

学科主题

• Physics [3]
• Chemistry [1]

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 Recent Progress toward Ab Initio Modeling of Electrocatalysis 期刊论文  OAI收割 JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021, 卷号: 12, 期号: 37, 页码: 8924-8931 作者:  Le, Jia-Bo;  Yang, Xiao-Hui;  Zhuang, Yong-Bin;  Jia, Mei;  Cheng, Jun   |  收藏  |  浏览/下载：15/0  |  提交时间：2021/12/01 MOLECULAR-DYNAMICS SIMULATIONS  FREE-ENERGY  INTERFACIAL WATER  PROTON-TRANSFER  DENSITY  MECHANISMS  REDUCTION  CONSTANT  SURFACE  ORIGIN   Mechanistic in silico modeling of bisphenols to predict estrogen and glucocorticoid disrupting potentials 期刊论文  OAI收割 SCIENCE OF THE TOTAL ENVIRONMENT, 2020, 卷号: 728, 页码: 1-11 作者:  Chen, Qinchang;  Zhou, Chengzhuo;  Shi, Wei;  Wang, Xiaoxiang;  Xia, Pu   |  收藏  |  浏览/下载：34/0  |  提交时间：2021/09/14 Endocrine disruptor  Estrogen receptor  Glucocorticoid receptor  Coregulators  Accelerated molecular dynamics simulations  Binding free energy   Structure-design strategy of 0-3 type (Bi0.32Sr0.42Na0.20)TiO3/MgO composite to boost energy storage density, efficiency and charge-discharge performance 期刊论文  OAI收割 JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2019, 卷号: 39, 期号: 9, 页码: 2889 作者:  Li, Feng;  Hou, Xu;  Wang, Jie;  Zeng, Huarong;  Shen, Bo   |  收藏  |  浏览/下载：61/0  |  提交时间：2019/12/26 Lead-free  0-3 Composite  Energy storage  Charge-discharge  Numerical simulations   Anisotropic formation mechanism and nanomechanics for the self-assembly process of cross-beta peptides 期刊论文  OAI收割 CHINESE PHYSICS B, 2017, 卷号: 26, 期号: 12, 页码: 128701 作者:  Deng, L;  Zhao, YR;  Zhou, P;  Xu, H;  Wang, YT   |  收藏  |  浏览/下载：35/0  |  提交时间：2018/12/26 STEERED MOLECULAR-DYNAMICS  ATOMIC-FORCE MICROSCOPY  PARTICLE MESH EWALD  AMYLOID FIBRILS  FREE-ENERGY  INTERMOLECULAR FORCES  MONTE-CARLO  NANOTUBES  SYSTEMS  SIMULATIONS   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：29/0  |  提交时间：2019/06/20 Amoeba Polarizable Force Field  Metadynamics  Gpu Acceleration  Free Energy Simulations  Openmm  Plumed  Alanine Dipeptide  Water Simulation   QM/MM MD and free energy simulations of the methylation reactions catalyzed by protein arginine methyltransferase PRMT3 期刊论文  OAI收割 canadian journal of chemistry-revue canadienne de chimie, 2013, 卷号: 91, 期号: 7, 页码: 605-612 作者:  Chu, Yuzhuo;  Li, Guohui;  Guo, Hong 收藏  |  浏览/下载：31/0  |  提交时间：2015/11/09 protein arginine methyltransferases  product specificity  QM/MM  MD and free energy simulations  reaction mechanism   QM/MM MD and free energy simulations of the methylation reactions catalyzed by protein arginine methyltransferase PRMT3 期刊论文  OAI收割 canadian journal of chemistry-revue canadienne de chimie, 2013, 卷号: 91, 期号: 7, 页码: 605-612 作者:  Chu, Yuzhuo;  Li, Guohui;  Guo, Hong 收藏  |  浏览/下载：28/0  |  提交时间：2015/11/09 protein arginine methyltransferases  product specificity  QM/MM  MD and free energy simulations  reaction mechanism   Molecular dynamics and free energy studies on the carboxypeptidases complexed with peptide/small molecular inhibitor: Mechanism for drug resistance 期刊论文  OAI收割 insect biochemistry and molecular biology, 2012, 卷号: 42, 期号: 8, 页码: 583-595 作者:  Zhang, Hong;  Yao, Yao;  Yang, Huibin;  Wang, Xia;  Kang, Zhuo 收藏  |  浏览/下载：29/0  |  提交时间：2015/11/09 Metallocarboxypeptidases  Drug resistance  Potato carboxypeptidase inhibitor  Molecular dynamics simulations  Binding free energy   Molecular dynamics simulations of the coenzyme induced conformational changes of Mycobacterium tuberculosis L-alanine dehydrogenase 期刊论文  OAI收割 journal of molecular graphics & modelling, 2012, 卷号: 35, 页码: 1-10 作者:  Ling, Baoping;  Sun, Min;  Bi, Siwei;  Jing, Zhihong;  Liu, Yongjun 收藏  |  浏览/下载：33/0  |  提交时间：2013/03/15 L-Alanine dehydrogenase  Mycobacterium tuberculosis  Principle component analysis  Free energy landscape  Molecular dynamics simulations   Theoretical studies on the interactions of XIAP-BIR3 domain with bicyclic and tricyclic core monovalent Smac mimetics 期刊论文  OAI收割 journal of molecular graphics & modelling, 2010, 卷号: 29, 期号: 3, 页码: 354-362 作者:  Ling, Baoping;  Dong, Lihua;  Zhang, Rui;  Wang, Zhiguo;  Liu, Yongjun 收藏  |  浏览/下载：40/0  |  提交时间：2011/12/13 Smac mimetics  Caspase-9  XIAP-BIR3  Molecular docking  Molecular dynamics simulations  Binding free energy