基于从头算分子动力学模拟的大分子碳氢燃料的反应机理研究

91641116
2016
E0604.燃烧学
朱通
重大研究计划
副研究员
华东师范大学
60万元
反应通路;分子动力学模拟;碳氢燃料;燃烧动力学;分子间相互作用
2017-01-01到2019-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Binding modes and conformational changes of FK506-binding protein 51 induced by inhibitor bindings: insight into molecular mechanisms based on multiple simulation technologies 期刊论文 Chen Jianzhong;Yin Baohua;Pang Laixue;Wang Wei;Zhang John Z. H.;Zhu Tong
2 Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation 期刊论文 Cao Liqun;Zeng Jinzhe;Xu Mingyuan;Chin Chih-hao;Zhu Tong;Zhang John ZH
3 ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations 期刊论文 Zeng J;Cao L;Chin C. H;Ren H;Zhang J. Z. H;Zhu T.
4 Effect of mutations on binding of ligands to guanine riboswitch probed by free energy perturbation and molecular dynamics simulations 期刊论文 Chen Jianzhong;Wang Xingyu;Pang Laixue;Zhang John Z. H.;Zhu Tong
5 Comparison of RP-3 Pyrolysis Reactions between Surrogates and 45-Component Model by ReaxFF Molecular Dynamics Simulations 期刊论文 Zhao Pei;Han Song;Li Xiaoxia;Zhu Tong;Tao Xiaofang;Guo Li
6 Decoding molecular mechanism of inhibitor bindings to CDK2 using molecular dynamics simulations and binding free energy calculations 期刊论文 Chen Jianzhong;Pang Laixue;Wang Wei;Wang Lifei;Zhang John Z. H.;Zhu Tong
7 A Fragment Quantum Mechanical Method for Metalloproteins 期刊论文 Xu Mingyuan;He Xiao;Zhu Tong;Zhang John Z. H.
8 A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein 期刊论文 Xu Mingyuan;Zhu Tong;Zhang John Z. H.
9 Understanding the selectivity of inhibitors toward PI4KIII alpha and PI4KIII beta based molecular modeling 期刊论文 Tian Shuaizhen;Zeng Jinzhe;Liu Xiao;Chen Jianzhong;Zhang John Z. H.;Zhu Tong
10 Molecular Dynamics Simulation of Zinc Ion in Water with an ab Initio Based Neural Network Potential 期刊论文 Xu Mingyuan;Zhu Tong;Zhang John Z. H.
11 Effect of Substituents in Different Positions of Aminothiazole HingeBinding Scaffolds on Inhibitor−CDK2 Association Probed by Interaction Entropy Method 期刊论文 陈建中;王星语;张增辉;朱通
12 Neural Network Based in Silico Simulation of Combustion Reactions 期刊论文 Zeng Jinzhe;Cao Liqun;Xu Mingyuan;Zhu Tong;Zhang John ZH
13 Formation mechanism and spectroscopy of C6H radicals in extreme environments: a theoretical study 期刊论文 Chin Chih-Hao;Zhu Tong;Zhang John Zeng Hui
14 Insights into the binding mechanisms of inhibitors of MDM2 based on molecular dynamics simulations and binding free energy calculations 期刊论文 Zhao Pei;Cao Huali;Chen Yu;Zhu Tong
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