血红素模型体系多自旋态可变电荷力场开发

21873034
2018
B0301.化学理论与方法
高军
面上项目
教授
华中农业大学
65万元
旋轨耦合;分子动力学;血红素;自旋翻转(spin-flip);力场
2019-01-01到2022-12-31
  • 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 Chlorination versus hydroxylation selectivity mediated by the non-heme iron halogenase WelO5 期刊论文 Zhang Xuan;Wang Zikuan;Gao Jun;Liu Wenjian
2 Hybrid Molecular Dynamics for Elucidating Cooperativity Between Halogen Bond and Water Molecules During the Interaction of p53-Y220C and the PhiKan5196 Complex 期刊论文 Dong Tiange;Peng Hui;He Xuefeng;Wang Xiaocong;Gao Jun
3 Towards understanding the interaction of β-lactoglobulin with capsaicin: Multi-spectroscopic, thermodynamic, molecular docking and molecular dynamics simulation approaches 期刊论文 Zhan Fuchao;Ding Shuang;Xie Wenya;Zhu Xiao;Hu Jiangnan;Gao Jun;Li Bin;Chen Yijie
4 Aggregation of Fucoxanthin and Its Effects on Binding and Delivery Properties of Whey Proteins 期刊论文 Junxiang Zhu;Cong Wang;Jun Gao;Hao Wu;Qingjie Sun
5 一种基于知识推理的生物学大样本数据集分析方法及系统 专利 徐玮;高军
6 Antiviral drug design based on the opening mechanism of spike glycoprotein in SARS-CoV-2 期刊论文 Ruichao Mao;Lihua Bie;Maofeng Xu;Xiaocong Wang;Jun Gao
7 mrMLM v4.0: An R platform for multi-locus genome-wide association studies 期刊论文 Ya-Wen Zhang;Cox Lwaka Tamba;Yang-Jun Wen;Pei Li;Wen-Long Ren;Yuan-Li Ni;Jun Gao;Yuan-Ming Zhang
8 Bridging Carotenoid-to-Bacteriochlorophyll Energy Transfer of Purple Bacteria LH2 With Temperature Variations: Insights From Conformational Changes 期刊论文 Ruichao Mao;Xiaocong Wang;Jun Gao
9 Identification of novel proteolytically inactive mutations in coronavirus 3C‐like protease using a combined approach 期刊论文 Zhou Junwei;Fang Liurong;Yang Zhixiang;Xu Shangen;Lv Mengting;Sun Zheng;Chen Jiyao;Wang Dang;Gao Jun;Xiao Shaobo
10 Molecular mechanisms of the protein-protein interaction-regulated binding specificity of basic-region leucine zipper transcription factors 期刊论文 Li Qing;Xiong Le;Gao Jun;Zhang Hong Yu
11 Insights into the Loop at the E-Selectin Binding Site: From Open to Close Conformation 期刊论文 Wang Xiaocong;Bie lihua;Fei Junwen;Gao jun
12 Structural Insights into the Cofactor Role of Heparin/Heparan Sulfate in Binding between the SARS-CoV-2 Spike Protein and Host Angiotensin-Converting Enzyme II 期刊论文 Xiaocong Wang;Lihua Bie;Jun Gao
13 Trinucleotide Base Pair Stacking Free Energy for Understanding TF-DNA Recognition and the Functions of SNPs 期刊论文 Li Gen;Quan Yuan;Wang Xiaocong;Liu Rong;Bie Li-hua;Gao Jun;Zhang Hongyu
14 Insights into Selectin Inhibitor Design from Endogenous Isomeric Ligands of SLea and SLex 期刊论文 Zhicheng Hu;Lihua Bie;Jun Gao;Xiaocong Wang
15 Molecular mechanism of methyl-dependent and spatial-specific DNA recognition of c-Jun homodimer 期刊论文 Li-Hua Bie;Jun-Wen Fei;Jun Gao
16 Toward the Prediction of Multi-Spin State Charges of a Heme Model by Random Forest Regression 期刊论文 Zhao Wei;Li Qing;Huang Xian-Hui;Bie Li-Hua;Gao Jun
17 Atomic partial charge predictions for furanoses by random forest regression with atom type symmetry function 期刊论文 Wang Xiaocong;Gao Jun
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