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科研机构
北京大学 [7]
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期刊论文 [6]
其他 [1]
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2016 [1]
2013 [1]
2012 [1]
2010 [1]
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专题:北京大学
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Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Park, Hahnbeom
;
Bradley, Philip
;
Greisen, Per, Jr.
;
Liu, Yuan
;
Mulligan, Vikram Khipple
;
Kim, David E.
;
Baker, David
;
DiMaio, Frank
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
FORCE-FIELD
SIDE-CHAIN
DYNAMICS SIMULATIONS
PROTEIN SIMULATIONS
POTENTIAL FUNCTIONS
LIQUID WATER
PREDICTION
MODEL
SOLVENT
SPECIFICITY
Modeling the Thermal Unfolding 2DIR Spectra of a beta-Hairpin Peptide Based on the Implicit Solvent MD Simulation
期刊论文
journal of physical chemistry a, 2013
Wu, Tianmin
;
Yang, Lijiang
;
Zhang, Ruiting
;
Shao, Qiang
;
Zhuang, Wei
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/11
2-DIMENSIONAL INFRARED-SPECTROSCOPY
FREE-ENERGY LANDSCAPE
PROTEIN-FOLDING PROBLEM
AMIDE-I
MOLECULAR-DYNAMICS
VIBRATIONAL SPECTROSCOPY
TRANSITION-STATE
WATER
CONFORMATION
MINIMIZATION
Image Approximations to Electrostatic Potentials in Layered Electrolytes/Dielectrics and an Ion-Channel Model
其他
2012-01-01
Lin, Huimin
;
Xu, Zhenli
;
Tang, Huazhong
;
Cai, Wei
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/10
Poisson-Boltzmann equation
Layered electrolytes and dielectrics
Method of images
Ion channels
Hybrid explicit/implicit solvent models
POISSON-BOLTZMANN EQUATION
DIELECTRIC SPHERE
REACTION FIELD
SOLVATION MODEL
CHARGE METHOD
SIMULATIONS
BIOLOGY
SYSTEM
FORCES
PACE Force Field for Protein Simulations. 1. Full Parameterization of Version 1 and Verification
期刊论文
journal of chemical theory and computation, 2010
Han, Wei
;
Wan, Cheuk-Kin
;
Jiang, Fan
;
Wu, Yun-Dong
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2015/11/12
MOLECULAR-DYNAMICS SIMULATIONS
COARSE-GRAINED MODEL
ACID SIDE-CHAINS
MEAN FORCE
ALL-ATOM
BIOMOLECULAR SIMULATIONS
STRUCTURE PREDICTION
IMPLICIT SOLVENT
PEPTIDE BACKBONE
HYDROGEN-BONDS
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
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
Empirical aqueous solvation models based on accessible surface areas with implicit electrostatics
期刊论文
journal of physical chemistry b, 2002
Hou, TJ
;
Qiao, XB
;
Zhang, W
;
Xu, XJ
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/11
GROWTH-FACTOR RECEPTOR
TYROSINE KINASE INHIBITORS
FREE-ENERGIES
GENETIC ALGORITHM
ORGANIC-MOLECULES
AUTOMATED DOCKING
FORCE-FIELD
PROTEINS
PEPTIDES
SOLVENT
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