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科研机构
北京大学 [15]
内容类型
期刊论文 [14]
其他 [1]
发表日期
2017 [1]
2016 [4]
2015 [1]
2014 [2]
2012 [2]
2010 [2]
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专题:北京大学
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A new metallic carbon allotrope with high stability and potential for lithium ion battery anode material
期刊论文
NANO ENERGY, 2017
Liu, Jie
;
Zhao, Tianshan
;
Zhang, Shunhong
;
Wang, Qian
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
Metallic carbon
Global structure search
Structural stability
Li-ion battery
Anode material
ELECTRON LOCALIZATION
1ST PRINCIPLES
GRAPHENE
NANOTUBES
DIAMOND
CLASSIFICATION
DETONATION
PREDICTION
DIFFUSION
CRYSTAL
Identification of WD40 repeats by secondary structure-aided profile-profile alignment
期刊论文
JOURNAL OF THEORETICAL BIOLOGY, 2016
Wang, Chuan
;
Dong, Xiaobao
;
Han, Lei
;
Su, Xiao-Dong
;
Zhang, Ziding
;
Li, Jinyan
;
Song, Jiangning
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2017/12/03
WD40 repeat
Profile-profile alignment
Remote sequence homology
Secondary structure prediction
Bioinformatics
CRYSTAL-STRUCTURE
G-PROTEIN
RECOGNITION
DATABASE
DOMAIN
SUBUNIT
SEARCH
SYSTEM
DIVERSITY
HOMOLOGY
Accurate Structure Prediction and Conformational Analysis of Cyclic Peptides with Residue-Specific Force Fields
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016
Geng, Hao
;
Pang, Fan
;
Wu, Yun-Dong
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  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
EXCHANGE MOLECULAR-DYNAMICS
SMALL PROTEINS
AMBER FF99SB
MODELS
CYCLOPEPTIDES
OPTIMIZATION
TEMPLATES
SEARCH
DESIGN
MOTIFS
Phase Transition in Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under Static Compression: An Application of the First-Principles Method Specialized for CHNO Solid Explosives
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2016
Zhang, Lei
;
Jiang, Sheng-Li
;
Yu, Yi
;
Long, Yao
;
Zhao, Han-Yue
;
Peng, Li-Juan
;
Chen, Jun
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
EQUATION-OF-STATE
PENTAERYTHRITOL TETRANITRATE PETN
MOLECULAR-DYNAMICS SIMULATION
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
BETA-HMX
CRYSTAL-STRUCTURE
HIGH-PRESSURE
CYCLOTETRAMETHYLENE TETRANITRAMINE
TEMPERATURE-DEPENDENCE
Bonding-restricted structure search for novel 2D materials with dispersed C-2 dimers
期刊论文
SCIENTIFIC REPORTS, 2016
Zhang, Cunzhi
;
Zhang, Shunhong
;
Wang, Qian
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/04
CRYSTAL-STRUCTURE PREDICTION
GLOBAL OPTIMIZATION
BUILDING-BLOCKS
GRAPHENE GROWTH
TIGHT-BINDING
CLUSTERS
NANORIBBONS
NANOTUBES
ATOMS
COMPLEXES
Significant Refinement of Protein Structure Models Using a Residue-Specific Force Field
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015
Xun, Sangni
;
Jiang, Fan
;
Wu, Yun-Dong
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  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
MOLECULAR-DYNAMICS SIMULATIONS
ALL-ATOM REFINEMENT
STRUCTURE PREDICTION
HOMOLOGY MODELS
ENERGY MINIMIZATION
ROSETTA
CATEGORY
ACCURATE
FEATURES
GROMACS
Discovery of binding proteins for a protein target using protein-protein docking-based virtual screening
期刊论文
proteins structure function and bioinformatics, 2014
Zhang, Changsheng
;
Tang, Bo
;
Wang, Qian
;
Lai, Luhua
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/13
protein-protein docking
virtual screening
protein design
protein-protein interaction prediction
binding energy landscape
TNF alpha
COMPUTATIONAL DESIGN
CRYSTAL-STRUCTURE
DRUG DESIGN
TNF-ALPHA
THERAPEUTICS
PERSPECTIVE
PREDICTION
SCAFFOLDS
EVOLUTION
BIOLOGY
Theoretical study of phonon density of states, thermodynamic properties and phase transitions for HMX
期刊论文
philosophical magazine, 2014
Long, Yao
;
Chen, Jun
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/11
GGA plus vdW
phonon density of states
thermodynamic property
Hugoniot curve
phase transition
BETA-CYCLOTETRAMETHYLENE TETRANITRAMINE
MOLECULAR-DYNAMICS SIMULATIONS
BRILLOUIN-ZONE INTEGRATIONS
FORCE-FIELD DERIVATION
AUGMENTED-WAVE METHOD
ENERGETIC MATERIALS
THERMAL-CONDUCTIVITY
CRYSTAL-STRUCTURE
MECHANICAL-PROPERTIES
ATOMISTIC SIMULATION
A nine-fold coordinated vanadium by oxygen in V2O3 from first-principles calculations
期刊论文
european physical journal b, 2012
Zhang, Q.
;
Wu, X.
;
Qin, S.
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/16
X-RAY-DIFFRACTION
PHASE-TRANSFORMATION
CRYSTAL-STRUCTURE
RAMAN-SPECTRA
COMPRESSION
TRANSITION
FE2O3
SESQUIOXIDE
ALPHA-FE2O3
PREDICTION
Identifying the Hotspots on the Top Faces of WD40-Repeat Proteins from Their Primary Sequences by beta-Bulges and DHSW Tetrads
期刊论文
plos one, 2012
Wu, Xian-Hui
;
Wang, Yang
;
Zhuo, Zhu
;
Jiang, Fan
;
Wu, Yun-Dong
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/14
WD40 REPEAT DOMAIN
SER/THR-TRP TETRAD
F-BOX PROTEINS
CRYSTAL-STRUCTURE
UBIQUITIN LIGASE
MOLECULAR RECOGNITION
HISTONE H3
HOT-SPOTS
COMPLEX
COREPRESSOR
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