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科研机构
北京大学 [20]
内容类型
期刊论文 [16]
其他 [4]
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2014 [1]
2012 [1]
2010 [1]
2009 [1]
2008 [1]
2006 [1]
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专题:北京大学
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Mechanisms of the PtCl2-Catalyzed Intramolecular Cyclization of o-Isopropyl-Substituted Aryl Alkynes for the Synthesis of Indenes and Comparison of Three sp(3) C-H Bond Activation Modes
期刊论文
journal of organic chemistry, 2014
Wang, Yi
;
Liao, Wei
;
Huang, Genping
;
Xia, Yuanzhi
;
Yu, Zhi-Xiang
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2015/11/11
1,5-HYDRIDE TRANSFER/RING CLOSURE
METAL-CATALYZED HYDROARYLATION
POLARIZABLE CONTINUUM MODEL
3+2 CYCLOADDITION REACTIONS
SOLVATION FREE-ENERGIES
TERMINAL ALKYNES
VINYLIDENE COMPLEXES
DENSITY FUNCTIONALS
HYDROGEN SHIFT
CHEMISTRY
Parameterization of PACE Force Field for Membrane Environment and Simulation of Helical Peptides and Helix-Helix Association
期刊论文
journal of chemical theory and computation, 2012
Wan, Cheuk-Kin
;
Han, Wei
;
Wu, Yun-Dong
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2015/11/12
MOLECULAR-DYNAMICS SIMULATIONS
TRANSMEMBRANE ALPHA-HELICES
PROTEIN-PROTEIN INTERACTIONS
COARSE-GRAINED MODEL
SIDE-CHAIN ANALOGS
SOLID-STATE NMR
GLYCOPHORIN-A
LIPID-BILAYERS
HYDROPHOBIC MISMATCH
FREE-ENERGY
Coorperativity between Metals, Ligands and Solvent: a DFT Study on the Mechanism of a Dizinc Complex-Mediated Phosphodiester Cleavage
期刊论文
物理化学学报, 2010
Fan Yu-Bo
;
Gao Yi-Qin
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/16
Zinc
Phosphodiester cleavage
Density functional theory
TPSS
Mechanism
DINUCLEAR COPPER(II) COMPLEX
PHOSPHATE DIESTER HYDROLYSIS
MONONUCLEAR ZN(II) COMPLEX
INHIBITED PHOSPHOLIPASE-C
EFFECTIVE CORE POTENTIALS
2-METAL ION CATALYSIS
LEWIS-ACID ACTIVATION
CRYSTAL-STRUCTURE
MOLECULAR CALCULATIONS
ALKALINE-PHOSPHATASE
Parameterization and Validation of Solvation Corrected Atomic Radii
期刊论文
journal of physical chemistry a, 2009
Zuo, Chun-Shan
;
Wiest, Olaf
;
Wu, Yun-Dong
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/10
POLARIZABLE CONTINUUM MODEL
TRANSITION-METAL-COMPLEXES
COLLISION-INDUCED DISSOCIATION
DIMETHYL-SULFOXIDE SOLUTIONS
GIBBS FREE-ENERGY
ANISOTROPIC DIELECTRICS
ELECTRONIC-STRUCTURES
NONAQUEOUS SOLUTIONS
MAGNETIC-PROPERTIES
MOLECULAR-DYNAMICS
Toward a Coarse-Grained Protein Model Coupled with a Coarse-Grained Solvent Model: Solvation Free Energies of Amino Acid Side Chains
期刊论文
journal of chemical theory and computation, 2008
Han, Wei
;
Wan, Cheuk-Kin
;
Wu, Yun-Dong
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/12
INTERMOLECULAR POTENTIAL FUNCTIONS
MOLECULAR-DYNAMICS SIMULATIONS
ELECTRON CORRELATION-ENERGY
ATOM FORCE-FIELD
MEMBRANE-PROTEINS
THERMODYNAMIC PROPERTIES
LIPOPROTEIN PARTICLES
PERTURBATION-THEORY
AQUEOUS-SOLUTION
TRP-CAGE
Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models
期刊论文
current computer aided drug design, 2006
Wang, Junmei
;
Hou, Tingjun
;
Xu, Xiaojie
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2015/11/13
Molecular mechanics
continuum solvation model
MM-PBSA
MM-GBSA
free energy
binding free energy
Density-functional theory studies on standard electrode potentials of half reaction for L-adrenaline and adrenalinequinone
期刊论文
生物有机化学与医药化学通讯, 2005
Song, YZ
;
Zhou, JF
;
Song, Y
;
Wei, YG
;
Wang, H
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/12
L-adrenaline
adrenalinequinone
DFT
IR spectrum
cyclic voltammetry
standard electrode potential
BIOCHEMICAL REACTANTS
CARBON ELECTRODES
OXIDATION
CATECHOLAMINES
EPINEPHRINE
SPECTRA
CHARGE
ACID
An extended aqueous solvation model based on atom-weighted solvent accessible surface areas: SAWSA v2.0 model
期刊论文
journal of molecular modeling, 2005
Hou, TJ
;
Zhang, W
;
Huang, Q
;
Xu, XJ
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2015/11/11
solvation effect
SAWSA
PB/SA
GB/SA
SMALL ORGANIC-MOLECULES
FREE-ENERGIES
GENETIC ALGORITHM
IMPLICIT ELECTROSTATICS
PARTITION-COEFFICIENTS
AUTOMATED DOCKING
GELATINASE-A
FORCE-FIELD
PARAMETERS
PEPTIDES
New Born radii deriving method for generalized Born model
期刊论文
journal of chemical information and modeling, 2005
Zhang, W
;
Hou, TJ
;
Xu, XJ
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/11
HYDRATION SHELL-MODEL
FREE-ENERGIES
SOLUTE MOLECULES
FORCE-FIELD
SOLVATION
PARAMETERS
DYNAMICS
WATER
CONSISTENT
SIMULATION
基于分子动力学模拟和连续介质模型的自由能计算方法
其他
2004-01-01
侯廷军
;
徐筱杰
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2015/10/24
自由能
连续介质模型
MM/PBSA
free energy
MM/PBSA
continuum solvation model
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