针对蛋白-蛋白相互作用的新型分子力场和熵模型的发展和应用

11774207
2017
A2104.团簇物理
段莉莉
面上项目
教授
山东师范大学
66万元
静电极化效应;分子动力学;结合自由能;相互作用熵;蛋白-蛋白相互作用
2018-01-01到2021-12-31
  • 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 Exploring the Reasons for Decrease in Binding Affinity of HIV-2 Against HIV-1 Protease Complex Using Interaction Entropy Under Polarized Force Field 期刊论文 Cong Yalong;Li Yuchen;Jin Kun;Zhong Susu;Zhang John Z. H.;Li Hao;Duan Lili
2 Accelerated Molecular Dynamics Simulation for Helical Proteins Folding in Explicit Water 期刊论文 Duan Lili;Guo Xiaona;Cong Yalong;Feng Guoqiang;Li Yuchen;Zhang John Z. H.
3 Study on the Amyloid A beta 42 with Accelerated Molecular Dynamics Simulations 期刊论文 Huang Kai-Fang;Dong Shu-Heng;Zhong Su-Su;Li Hao;Duan Li-Li
4 Inhibition mechanism and hot-spot prediction of nine potential drugs for SARS-CoV-2 Mpro by large-scale molecular dynamic simulations combined with accurate binding free energy calculations 期刊论文 Luo Song;Huang Kai Fang;Zhao Xiao Yu;Cong Ya Long;John Z. H. Zhang;Duan Li Li
5 Trypsin-Ligand binding affinities calculated using an effective interaction entropy method under polarized force field 期刊论文 Cong Yalong;Li Mengxin;Feng Guoqiang;Li Yuchen;Wang Xianwei;Duan Lili
6 Insights into four helical proteins folding via self-guided Langevin dynamics simulation 期刊论文 Dong Shu Heng;Luo Song;Huang Kai Fang;Zhao Xiao Yu;Duan Li Li;Li Hao
7 Theoretical investigating mechanisms of drug-resistance generated by 2 mutation-induced changes in influenza viruses 期刊论文 Luo Song;Zhao Xiao Yu;Wang Yi Hui;Duan Li Li
8 An accurate free energy estimator: based on MM/PBSA combined with interaction entropy for protein-ligand binding affinity 期刊论文 Huang Kaifang;Luo Song;Cong Yalong;Zhong Susu;Zhang John Z. H.;Duan Lili
9 Insight Into the Binding Mechanism of p53/pDIQ-MDMX/MDM2 With the Interaction Entropy Method 期刊论文 Li Mengxin;Cong Yalong;Li Yuchen;Zhong Susu;Wang Ran;Li Hao;Duan Lili
10 Alanine scanning combined with interaction entropy studying the differences of binding mechanism on HIV-1 and HIV-2 proteases with inhibitor 期刊论文 Cong Yalong;Duan Lili;Huang Kaifang;Bao Jinxiao;Zhang John Z. H.
11 Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches 期刊论文 Sun Huiyong;Duan Lili;Chen Fu;Liu Hui;Wang Zhe;Pan Peichen;Zhu Feng;Zhang John Z. H.;Hou Tingjun
12 Computational Study of PCSK9-EGFA Complex with Effective Polarizable Bond Force Field 期刊论文 Chen Jian;Duan Lili;Ji Changge;Zhang John Z. H.
13 The impact of interior dielectric constant and entropic change on HIV-1 complex binding free energy prediction 期刊论文 Li Yuchen;Cong Yalong;Feng Guodiang;Zhong Susu;Zhang John Z. H.;Sun Huiyong;Duan Lili
14 Investigating effects of bridging water on the binding of neuraminidase−ligands using computational alanine scanning combined with interaction entropy method 期刊论文 Lv Yu Xi;Luo Song;Huang Kai Fang;Dong Shu Heng;Cong Ya Long;John Z. H. Zhang;Duan Li Li
15 Computational analysis of binding free energies, hotspots and the binding mechanism of Bcl-xL/Bcl-2 binding to Bad/Bax 期刊论文 Duan Li Li;Dong Shu Heng;Huang Kai Fang;Cong Ya Long;Luo Song;John Z. H. Zhang
16 Targeting mechanism for SARS-CoV-2 in silico: interaction and key groups of TMPRSS2 toward four potential drugs 期刊论文 Zhao Xiao Yu;Luo Song;Huang Kai Fang;Xiong Dan Yang;John Z. H. Zhang;Duan Li Li
17 Theoretical insight into the multiple interactions of quinazoline inhibitors with breast cancer resistance protein (BCRP/ABCG2) 期刊论文 Li Wen-Jing;Chen Xin-Hui;Zeng Jia-Cheng;Duan Li-Li;Liu Zhao-Hua;Sheng Xie-Huang
18 Drug-resistance mechanisms of three mutations in anaplastic lymphoma kinase against two inhibitors based on MM/PBSA combined with interaction entropy 期刊论文 Xiao Zhengrong;Cong Yalong;Huang Kaifang;Zhong Susu;Zhang John Z. H.;Duan Lili
19 精确高效的极化力场及结合自由能计算方法的发展和应用 奖励 段莉莉;盛卸晃
20 Binding Mechanism of Thrombin-Ligand Systems Investigated by a Polarized Protein-Specific Charge Force Field and Interaction Entropy Method 期刊论文 Zhong Susu;Huang Kaifang;Xiao Zhengrong;Sheng Xiehuang;Li Yuchen;Duan Lili
21 Improving the performance of the MM/PBSA and MM/GBSA methods in recognizing the native structure of the Bcl-2 family using the interaction entropy method 期刊论文 Zhong Susu;Huang Kaifang;Luo Song;Dong Shuheng;Duan Lili
22 Entropic effect and residue specific entropic contribution to the cooperativity in streptavidin-biotin binding 期刊论文 Cong Yalong;Huang Kaifang;Li Yucheng;Zhong Susu;Zhang John Z. H.;Duan Lili
23 蛋白质与药物结合自由能的计算方法、系统、设备介质 专利 段莉莉;黄开放;从亚龙;李皓;钟素素;董淑衡
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