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科研机构
北京大学 [64]
内容类型
期刊论文 [53]
其他 [11]
发表日期
2017 [4]
2016 [12]
2015 [2]
2014 [6]
2013 [5]
2012 [9]
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专题:北京大学
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Computational design of ligand-binding proteins
期刊论文
CURRENT OPINION IN STRUCTURAL BIOLOGY, 2017
Yang, Wei
;
Lai, Luhua
收藏
  |  
浏览/下载:108/0
  |  
提交时间:2017/12/03
ENZYME DESIGN
TRANSCRIPTION FACTORS
MOLECULAR-DYNAMICS
HIGH-AFFINITY
DOCKING
SPECIFICITY
SELECTIVITY
TARGETS
SITES
A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017
Zhang, Zhijun
;
Liu, Xinzijian
;
Chen, Zifei
;
Zheng, Haifeng
;
Yan, Kangyu
;
Liu, Jian
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2017/12/03
DISSIPATIVE PARTICLE DYNAMICS
MONTE-CARLO SIMULATIONS
PATH-INTEGRAL METHODS
MANY-BODY SYSTEMS
SYMPLECTIC INTEGRATORS
STATISTICAL PHYSICS
LANGEVIN DYNAMICS
QUANTUM-SYSTEMS
ALGORITHMS
WATER
Initial Decomposition of Condensed-Phase 1,3,5-Triamino-2,4,6-trinitrobenzene under Shock Loading
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2017
He, Zheng-Hua
;
Chen, Jun
;
Wu, Qiang
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
DENSITY-FUNCTIONAL CALCULATIONS
MOLECULAR-DYNAMICS SIMULATIONS
BOND-DISSOCIATION ENERGIES
HIGH-PRESSURE
NITROAROMATIC MOLECULES
THERMAL-DECOMPOSITION
ELECTRONIC-STRUCTURE
FORCE-FIELD
BETA-HMX
TATB
An automatic method for generating carbon nanostructure atomistic models using hexagonal meshes with properly distributed defects
期刊论文
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 2017
Shang, Feifei
;
Zeng, Zhen
;
Liu, Jianfei
;
Chen, Tingfei
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
automatic carbon nanostructure modeling
nanotube junction
polycrystalline graphene
grain boundary
triangular mesh editing
mesh optimization
irregular vertex editing
JUNCTIONS
GRAPHENE
NANOTUBES
NETWORKS
CONTUB
Interactions of 1-hydroxypyrene with bovine serum albumin: insights from multi-spectroscopy, docking and molecular dynamics simulation methods
期刊论文
RSC ADVANCES, 2016
Zhang, Jing
;
Chen, Weixiao
;
Tang, Bowen
;
Zhang, Wei
;
Chen, Linfeng
;
Duan, Ying
;
Zhu, Yuxiu
;
Zhu, Yaxian
;
Zhang, Yong
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
POLYCYCLIC AROMATIC-HYDROCARBONS
BINDING-SITE
SUBDOMAIN IB
PROTEIN
FLUORESCENCE
SPECTRA
PYRENE
ACID
DRUG
RIBOFLAVIN
Fluorescent indicators for simultaneous reporting of all four cell cycle phases
期刊论文
NATURE METHODS, 2016
Bajar, Bryce T.
;
Lam, Amy J.
;
Badiee, Ryan K.
;
Oh, Young-Hee
;
Chu, Jun
;
Zhou, Xin X.
;
Kim, Namdoo
;
Kim, Benjamin B.
;
Chung, Mingyu
;
Yablonovitch, Arielle L.
;
Cruz, Barney F.
;
Kulalert, Kanokwan
;
Tao, Jacqueline J.
;
Meyer, Tobias
;
Su, Xiao-Dong
;
Lin, Michael Z.
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
LOOP BINDING-PROTEIN
DIFFERENTIATION
EMBRYOGENESIS
EXCITATION
DYNAMICS
CANCER
END
Connexin Hemichannels: Methods for Dye Uptake and Leakage
期刊论文
JOURNAL OF MEMBRANE BIOLOGY, 2016
Johnson, Ross G.
;
Le, Hung C.
;
Evenson, Kristen
;
Loberg, Shelby W.
;
Myslajek, Tori M.
;
Prabhu, Andrea
;
Manley, Ann-Marie
;
O&apos
;
Grunenwald, Haiying
;
Haddican, Madelaine
;
Fitzgerald, Patrick M.
;
Robinson, Timothy
;
Cisterna, Bruno A.
;
Saez, Juan C.
;
Liu, Tai-Feng
;
Laird, Dale W.
;
Sheridan, Judson D.
;
Shea, Colette
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/04
Connexin
Hemichannel
Dye permeability
GAP-JUNCTION HEMICHANNELS
NONJUNCTIONAL PLASMA-MEMBRANE
GREEN FLUORESCENT PROTEIN
ATP RELEASE
XENOPUS OOCYTES
PHARMACOLOGICAL-PROPERTIES
PANNEXIN HEMICHANNELS
METABOLIC INHIBITION
CORTICAL ASTROCYTES
ATRIAL FIBROBLASTS
Water-Mediated Ion Pairing: Occurrence and Relevance
期刊论文
CHEMICAL REVIEWS, 2016
van der Vegt, Nico F. A.
;
Haldrup, Kristoffer
;
Roke, Sylvie
;
Zheng, Junrong
;
Lund, Mikael
;
Bakker, Huib J.
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
MOLECULAR-DYNAMICS SIMULATIONS
AQUEOUS-ELECTROLYTE SOLUTIONS
VIBRATIONAL-ENERGY TRANSFERS
X-RAY-ABSORPTION
GUANIDINIUM CHLORIDE SOLUTIONS
SCALE SUPRAMOLECULAR STRUCTURE
POTENTIAL STRUCTURE REFINEMENT
SOLVENT RELAXATION PROCESSES
KIRKWOOD-BUFF INTEGRALS
MOLAR-MASS COMPOUNDS
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
收藏
  |  
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
Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2016
Liu, Lihong
;
Liu, Jian
;
Martinez, Todd J.
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
POTENTIAL-ENERGY SURFACES
EXCITED-STATE DYNAMICS
MULTICONFIGURATIONAL PERTURBATION-THEORY
RETINAL CHROMOPHORE MODEL
DENSITY-FUNCTIONAL THEORY
MOLECULAR-ORBITAL METHODS
MOTION COUPLED-CLUSTER
CONICAL INTERSECTIONS
PENTADIENIMINIUM CATION
QUANTUM-CHEMISTRY
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