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科研机构
北京大学 [29]
内容类型
期刊论文 [26]
其他 [3]
发表日期
2014 [29]
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共29条,第1-10条
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发表日期:2014
专题:北京大学
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Atomistic Studies of Mechanical Properties of Graphene
期刊论文
polymers basel, 2014
Cao, Guoxin
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/13
graphene
atomistic simulation
mechanical property
WALLED CARBON NANOTUBES
SINGLE-LAYERED GRAPHENE
DEPENDENT ELASTIC PROPERTIES
TILT GRAIN-BOUNDARIES
MOLECULAR-DYNAMICS
YOUNGS MODULUS
AB-INITIO
BENDING RIGIDITY
MONOLAYER GRAPHENE
SUSPENDED GRAPHENE
Hydrogen Bonded Networks in Supercritical Water
期刊论文
journal of physical chemistry b, 2014
Sun, Qiang
;
Wang, Qianqian
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/11
PAIR CORRELATION-FUNCTIONS
SITU RAMAN-SPECTROSCOPY
DIAMOND-ANVIL CELL
MOLECULAR-DYNAMICS
SCATTERING EXPERIMENTS
NEUTRON-DIFFRACTION
LIQUID WATER
TEMPERATURES
SIMULATION
DENSITY
Is there a third order phase transition for supercritical fluids?
其他
2014-01-01
Zhu, Jinglong
;
Zhang, Pingwen
;
Wang, Han
;
Delle Site, Luigi
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/10
X-RAY-SCATTERING
MOLECULAR-DYNAMICS METHOD
LENNARD-JONES FLUIDS
DENSITY FLUCTUATION
CRITICAL-POINT
PURE FLUID
INHOMOGENEITY
BEHAVIOR
LIQUID
STATES
Conformation of polyelectrolytes in poor solvents: Variational approach and quantitative comparison with scaling predictions
其他
2014-01-01
Tang, Haozhe
;
Liao, Qi
;
Zhang, Pingwen
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/10
MOLECULAR-DYNAMICS SIMULATIONS
NECKLACE FORMATION
HYDROPHOBIC POLYELECTROLYTES
DEFORMATION ENERGY
CHARGED DROP
CHAINS
TRANSITIONS
BEHAVIOR
CASCADE
细菌化学趋向性受体聚集体的相互作用
期刊论文
物理化学学报, 2014
余大启
;
涂豫海
;
来鲁华
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2015/11/12
化学趋向性受体 聚集体 分子相互作用 蛋白质-蛋白质对接 分子动力学模拟 Chemoreceptor Assembly Molecular interaction Protein-protein docking Molecular dynamics simulation
Chemoreceptor
Assembly
Molecular interaction
Protein-protein docking
Molecular dynamics simulation
A structural mechanism for bacterial autotransporter glycosylation by a dodecameric heptosyltransferase family
期刊论文
elife, 2014
Yao, Qing
;
Lu, Qiuhe
;
Wan, Xiaobo
;
Song, Feng
;
Xu, Yue
;
Hu, Mo
;
Zamyatina, Alla
;
Liu, Xiaoyun
;
Huang, Niu
;
Zhu, Ping
;
Shao, Feng
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/13
ENTEROTOXIGENIC ESCHERICHIA-COLI
PARTICLE ELECTRON CRYOMICROSCOPY
MOLECULAR-DYNAMICS SIMULATIONS
EM STRUCTURE DETERMINATION
PROTEIN GLYCOSYLATION
SIDE-CHAIN
CLOSTRIDIUM-PASTEURIANUM
DIFFUSE ADHERENCE
GLYCOSYLTRANSFERASES
ADHESIN
Pairing preferences of the model mono-valence mono-atomic ions investigated by molecular simulation
期刊论文
journal of chemical physics, 2014
Zhang, Qiang
;
Zhang, Ruiting
;
Zhao, Ying
;
Li, HuanHuan
;
Gao, Yi Qin
;
Zhuang, Wei
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/13
FOLGE CHEMISCHER RELAXATION
AQUEOUS-SOLUTIONS
DYNAMICS SIMULATIONS
FREE-ENERGY
COMPUTER-SIMULATIONS
HOFMEISTER SERIES
SALT-SOLUTIONS
LIQUID WATER
HYDRATION
BEHAVIOR
Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics
其他
2014-01-01
Lin, Lin
;
Lu, Jianfeng
;
Shao, Sihong
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/16
ab initio molecular dynamics
self-consistent field iteration
time reversibility
stability
DENSITY-FUNCTIONAL THEORY
CAR-PARRINELLO METHOD
DIELECTRIC-CONSTANT
SIMULATIONS
ITERATION
CONVERGENCE
INTEGRATION
EQUATIONS
SYSTEMS
Molecular docking and molecular dynamics studies on the structure-activity relationship of fluoroquinolone for the HERG channel
期刊论文
分子生物系统, 2014
Luo, Fang
;
Gu, Jiangyong
;
Chen, Lirong
;
Xu, Xiaojie
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/10
POLYMORPHIC VENTRICULAR-TACHYCARDIA
INTERVAL PROLONGATION
POTASSIUM CHANNEL
FREE-ENERGY
K+ CHANNEL
CARDIAC-ARRHYTHMIA
LIGAND-BINDING
QT INTERVAL
FORCE-FIELD
DRUG
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
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