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西安交通大学 [2]
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期刊论文 [8]
发表日期
2016 [8]
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Intramolecular Charge Transfer and Solvation of Photoactive Molecules with Conjugated Push-Pull Structures
期刊论文
CHEMPHYSCHEM, 2016, 卷号: 17, 期号: 20, 页码: 3245-3251
作者:
Zhu, Huaning
;
Wang, Xian
;
Ma, Renjun
;
Kuang, Zhuoran
;
Guo, Qianjin
收藏
  |  
浏览/下载:151/0
  |  
提交时间:2016/12/29
excited-state relaxation dynamics
femtosecond transient absorption spectra
intramolecular charge transfer
push-pull chromophores
solvation
Uncovering the Sensitivity of Amide-II Vibration to Peptide-Ion Interactions
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2016, 卷号: 120, 期号: 36, 页码: 9590-9598
作者:
Zhao, Juan
;
Wang, Jianping
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2016/12/29
Automated Parallel and Body-Fitted Mesh Generation in Finite Element Simulation of Macromolecular Systems
期刊论文
COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 2016, 卷号: 19, 期号: 3, 页码: 582-602
作者:
Xie, Yan
;
Liu, Tiantian
;
Tu, Bin
;
Lu, Benzhuo
;
Zhang, Linbo
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  |  
浏览/下载:18/0
  |  
提交时间:2018/07/30
Parallel mesh generation
body-fitted
PHG
biomolecules
finite element simulation
Gating mechanism of mechanosensitive channel of large conductance: a coupled continuum mechanical-continuum solvation approach
期刊论文
BIOMECHANICS AND MODELING IN MECHANOBIOLOGY, 2016, 卷号: 15, 期号: [db:dc_citation_issue], 页码: 1557-1576
作者:
Zhu, Liangliang
;
Wu, Jiazhong
;
Liu, Ling
;
Liu, Yilun
;
Yan, Yuan
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/12/02
Multi-scale simulations
Continuum solvation model
Continuum mechanics
Mechanosensitive channel
Gating mechanism
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
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  |  
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
Gating mechanism of mechanosensitive channel of large conductance: a coupled continuum mechanical-continuum solvation approach.
期刊论文
Biomechanics and modeling in mechanobiology, 2016, 卷号: 15, 页码: 1557-1576
作者:
Zhu Liangliang
;
Wu Jiazhong
;
Liu Ling
;
Liu Yilun
;
Yan Yuan
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/11/26
Mechanosensitive channel
Multi-scale simulations
Continuum solvation model
Continuum mechanics
Gating mechanism
Ethylene glycol reforming on Pt(111): first-principles microkinetic modeling in vapor and aqueous phases
期刊论文
Catalysis Science & Technology, 2016, 卷号: 6, 期号: 23, 页码: 8242-8256
作者:
Lu, Jianmin
;
Faheem, Muhammad
;
Saleheen, Mohammad
;
Heyden, Andreas
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  |  
浏览/下载:14/0
  |  
提交时间:2017/10/29
Comparison of prediction methods for octanol-air partition coefficients of diverse organic compounds
期刊论文
CHEMOSPHERE, 2016, 卷号: 148, 页码: 118-125
作者:
Fu, Zhiqiang
;
Chen, Jingwen
;
Li, Xuehua
;
Wang, Ya'nan
;
Yu, Haiying
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/12/09
Octanol-air partition coefficients
Quantitative structure activity relationship
Group contribution model
Solvation model
Application domain
Prediction method
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