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北京大学 [2]
上海药物研究所 [2]
青岛生物能源与过程研... [2]
清华大学 [1]
昆明植物研究所 [1]
中国科学院大学 [1]
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期刊论文 [11]
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Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study
期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2019, 卷号: 79, 页码: 165-176
作者:
Li, Yingying
;
Peng, Jiale
;
Li, Penghua
;
Du, Haibo
;
Li, Yaping
收藏
  |  
浏览/下载:66/0
  |  
提交时间:2019/07/29
Pharmacophore modeling
Molecular docking
Quantitative structure activity relationship (QSAR)
Molecular dynamics
AMPK
Activator
Computational Study of Peptide Plane Stacking with Polar and Ionizable Amino Acid Side Chains
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 卷号: 119, 期号: 14, 页码: 3471-3478
作者:
Wang, Yefei
;
Wang, Jia
;
Yao, Lishan
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  |  
浏览/下载:16/0
  |  
提交时间:2015/11/02
Carboxyl Peptide Plane Stacking Is Important for Stabilization of Buried E305 of Trichoderma reesei Cel5A
期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2015, 卷号: 55, 期号: 1, 页码: 104-113
作者:
He, Chunyan
;
Chen, Jingfei
;
An, Liaoyuan
;
Wang, Yefei
;
Shu, Zhiyu
收藏
  |  
浏览/下载:44/0
  |  
提交时间:2015/11/02
Unstable, Metastable, or Stable Halogen Bonding Interaction Involving Negatively Charged Donors? A Statistical and Computational Chemistry Study
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 卷号: 118, 期号: 49, 页码: 14223-14233
作者:
Yang, Zhuo
;
Xu, Zhijian
;
Liu, Yingtao
;
Wang, Jinan
;
Shi, Jiye
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2019/01/08
Replica Exchange Monte Carlo Simulation of Human Serum Albumin−Catechin Complexes
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 卷号: 118, 页码: 10362-10372
Li, Yunqi
;
An, Lijia
;
Huang, Qingrong
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  |  
浏览/下载:24/0
  |  
提交时间:2015/10/20
POLYPHENOL-PROTEIN INTERACTIONS
TEA POLYPHENOL
GREEN TEA
(-)-EPIGALLOCATECHIN GALLATE
MULTITECHNIQUE APPROACH
TANNIN INTERACTIONS
IONIZABLE GROUPS
PK VALUES
BINDING
ANTIOXIDANT
Calculating pH-dependent free energy of proteins by using Monte Carlo protonation probabilities of ionizable residues
期刊论文
PROTEIN & CELL, 2012, 卷号: 3, 期号: 3
作者:
Huang, Qiang
;
Herrmann, Andreas
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/19
protein protonation
protein electrostatics
pH-dependent free energy
Poisson-Boltzmann equation
Monte Carlo simulation
A statistical approach to the prediction of pK(a) values in proteins
期刊论文
2010, 2010, OCT
He, Yun
;
Xu, Jialin
;
Pan, Xian-Ming
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/06/15
protein ionizable
residues pKa prediction
residue interaction
protonation
deprotonation
electrostatic
interaction
OVOMUCOID 3RD DOMAIN
CARBOXYL GROUPS
ELECTROSTATIC INTERACTIONS
IONIZATION EQUILIBRIA
DIELECTRIC-CONSTANTS
FREE-ENERGY
CHARGE INTERACTIONS
IONIZABLE RESIDUES
SOLVATED PROTEINS
TITRATABLE GROUPS
Biochemistry & Molecular Biology
Biophysics
Monolithic Superhydrophobic Polymer Layer with Photopatterned Virtual Channel for the Separation of Peptides Using Two-Dimensional Thin Layer Chromatography-Desorption Electrospray Ionization Mass Spectrometry
期刊论文
analytical chemistry, 2010
Han, Yehua
;
Levkin, Pavel
;
Abarientos, Irene
;
Liu, Huwei
;
Svec, Frantisek
;
Frechet, Jean M. J.
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/10
POLAR STATIONARY-PHASE
TRYPTIC PROTEIN DIGESTS
10 UREA HERBICIDES
PLANAR CHROMATOGRAPHY
QUANTITATIVE-ANALYSIS
ADSORBENT GRADIENT
PHENOLIC-ACIDS
2D TLC
CAPILLARY ELECTROCHROMATOGRAPHY
RETENTION PARAMETERS
A statistical approach to the prediction of pk(a) values in proteins
期刊论文
Proteins-structure function and bioinformatics, 2007, 卷号: 69, 期号: 1, 页码: 75-82
作者:
He, Yun
;
Xu, Jialin
;
Pan, Xian-Ming
收藏
  |  
浏览/下载:35/0
  |  
提交时间:2019/05/10
Protein ionizable
Residues pka prediction
Residue interaction
Protonation
Deprotonation
Electrostatic
Interaction
Salt and pH-dependent properties of native and mutant insulin
期刊论文
科学通报 英文版, 2002
Ma, XH
;
Li, CH
;
Lu, BZ
;
Chen, WZ
;
Wang, CX
;
Xu, XJ
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/11
formal charge
electrostatic interaction
insulin
Poisson-Boltzmann equation
PROTEINS
SOLVENT
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