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Molecular Dynamics Simulations Based on 1-Phenyl-4-Benzoyl-1-Hydro-Triazole ERR alpha Inverse Agonists
期刊论文
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2021, 卷号: 22, 期号: 7, 页码: 14
作者:
Gao, Zhipei
;
Du, Yongli
;
Sheng, Xiehuang
;
Shen, Jingkang
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2021/05/24
ERRα
inverse agonists
1-phenyl-4-benzoyl-1-hydro-triazole
MD simulations
Molecular Mechanism of Binding Selectivity of Inhibitors toward BACE1 and BACE2 Revealed by Multiple Short Molecular Dynamics Simulations and Free-Energy Predictions
期刊论文
ACS CHEMICAL NEUROSCIENCE, 2019, 卷号: 10, 期号: 10, 页码: 4303-4318
作者:
Chen, Jianzhong
;
Wang, Jinan
;
Yin, Baohua
;
Pang, Laixue
;
Wang, Wei
收藏
  |  
浏览/下载:114/0
  |  
提交时间:2020/07/01
beta-amyloid cleaving enzyme
binding selectivity
MSMD
hierarchical clustering analysis
MM-GBSA
Improving the accuracy of predicting protein-ligand binding-free energy with semiempirical quantum chemistry charge
期刊论文
FUTURE MEDICINAL CHEMISTRY, 2019, 卷号: 11, 期号: 4, 页码: 303-321
作者:
Peng, Cheng
;
Wang, Jinan
;
Yu, Yuqi
;
Wang, Guimin
;
Chen, Zhaoqiang
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  |  
浏览/下载:3/0
  |  
提交时间:2020/07/01
atomic charge
binding-free energy
electrostatic polarization
semiempirical quantum mechanics
solvated interaction energy
Exploring molecular mechanism of allosteric inhibitor to relieve drug resistance of multiple mutations in HIV-1 protease by enhanced conformational sampling
期刊论文
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2018, 卷号: 86, 期号: 12, 页码: 1294-1305
作者:
Chen, Jianzhong
;
Peng, Cheng
;
Wang, Jinan
;
Zhu, Weiliang
收藏
  |  
浏览/下载:59/0
  |  
提交时间:2019/01/08
allosteric inhibitor
HIV-1 protease
MM-GBSA
normal mode analysis
REMD
Inhibiting mechanism of small molecule toward the p53-MDM2 interaction: A molecular dynamic exploration
期刊论文
CHEMICAL BIOLOGY & DRUG DESIGN, 2018, 卷号: 92, 期号: 4, 页码: 1763-1777
作者:
Chen, Jianzhong
;
Wang, Jinan
;
Pang, Laixue
;
Zhu, Weiliang
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  |  
浏览/下载:40/0
  |  
提交时间:2019/01/08
hydrophobic contact scanning
MM-GBSA
p53-MDM2 interaction
principal component analysis
solvated interaction energy
A comparative study of trypsin specificity based on QM/MM molecular dynamics simulation and QM/MM GBSA calculation
期刊论文
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2015, 卷号: 33, 期号: 12, 页码: 2606-2618
作者:
Chen, Jianzhong
;
Wang, Jinan
;
Zhang, Qinggang
;
Chen, Kaixian
;
Zhu, Weiliang
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  |  
浏览/下载:17/0
  |  
提交时间:2019/01/08
QM
MM molecular dynamics simulations
MM-GBSA method
trypsin specificity
semi-empirical Hamiltonian
binding free energies
Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA Calculation
期刊论文
SCIENTIFIC REPORTS, 2015, 卷号: 5
作者:
Chen, Jianzhong
;
Wang, Jinan
;
Zhang, Qinggang
;
Chen, Kaixian
;
Zhu, Weiliang
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  |  
浏览/下载:19/0
  |  
提交时间:2019/01/08
Allosteric sites can be identified based on the residue-residue interaction energy difference
期刊论文
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2015, 卷号: 83, 期号: 8, 页码: 1375-1384
作者:
Ma, Xiaomin
;
Qi, Yifei
;
Lai, Luhua
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  |  
浏览/下载:27/0
  |  
提交时间:2015/10/27
allosteric site identification
MM
GBSA
energy decomposition
residue-residue interaction energy
CAVITY
Allosteric sites can be identified based on the residue-residue interaction energy difference
期刊论文
proteins, 2014
Ma Xiaomin
;
Qi Yifei
;
Lai Luhua
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/11
CAVITY,MM/GBSA,allosteric site identification,energy decomposition,residue-residue interaction energy
Free energy of binding of coiled-coil complexes with different electrostatic environments: the influence of force field polarisation and capping.
期刊论文
Natural products and bioprospecting, 2014, 卷号: 4, 期号: 5, 页码: 285-95
作者:
Zuo, Zhi-Li
;
Guo, Ling
;
Mancera, Ricardo L
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  |  
浏览/下载:11/0
  |  
提交时间:2019/03/29
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