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大连理工大学 [6]
上海药物研究所 [6]
复旦大学上海医学院 [2]
力学研究所 [1]
南华大学 [1]
生物物理研究所 [1]
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期刊论文 [19]
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Real-time structural signatures of protein allostery by electrically- and mechanically-coupled sensing
期刊论文
NANO TODAY, 2024, 卷号: 55, 页码: 10
作者:
Zhang, Mingkun
;
Zheng, Zhi
;
Zhou, Jin
;
Ding, Qihan
;
Long, Mian
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2024/03/25
Nanopore sensing
Atomic force microscopy (AFM)
Protein allostery
Steered molecular dynamics (SMD)
Spheroid approximation
Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge
期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 页码: 8
作者:
Peng, Cheng
;
Wang, Jinan
;
Xu, Zhijian
;
Cai, Tingting
;
Zhu, Weiliang
收藏
  |  
浏览/下载:28/0
  |  
提交时间:2020/07/01
adaptive steered molecular dynamics (ASMD)
binding affinity
HIV-1 protease
semi-empirical quantum mechanics
Steered molecular dynamics characterization of the elastic modulus and deformation mechanisms of single natural tropocollagen molecules
期刊论文
JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 2018, 卷号: 86, 页码: 359-367
作者:
Tang, Ming
;
Li, Tong
;
Pickering, Edmund
;
Gandhi, Neha S.
;
Burrage, Kevin
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/12/02
Collagen
Steered molecular dynamics
Deformation mechanisms
Young's modulus
Tropocollagen
Nanomechanics
Anisotropic formation mechanism and nanomechanics for the self-assembly process of cross-beta peptides
期刊论文
CHINESE PHYSICS B, 2017, 卷号: 26, 期号: 12, 页码: 128701
作者:
Deng, L
;
Zhao, YR
;
Zhou, P
;
Xu, H
;
Wang, YT
收藏
  |  
浏览/下载:29/0
  |  
提交时间:2018/12/26
STEERED MOLECULAR-DYNAMICS
ATOMIC-FORCE MICROSCOPY
PARTICLE MESH EWALD
AMYLOID FIBRILS
FREE-ENERGY
INTERMOLECULAR FORCES
MONTE-CARLO
NANOTUBES
SYSTEMS
SIMULATIONS
Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulation
期刊论文
JOURNAL OF MOLECULAR MODELING, 2016, 卷号: 22, 期号: 8
作者:
Su, JG
;
Zhao, SX
;
Wang XF(王晓峰)
;
Li JY(李敬源)
;
Wang, XF
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2017/07/24
Protein mechanics
Mechanical unfolding
Allosteric regulation
Force-bearing
Ligand binding
Steered molecular dynamics simulation
A Self-Adaptive Steered Molecular Dynamics Method Based on Minimization of Stretching Force Reveals the Binding Affinity of Protein-Ligand Complexes
期刊论文
MOLECULES, 2015, 卷号: 20, 页码: 19236-19251
作者:
Gu, Junfeng
;
Li, Hongxia
;
Wang, Xicheng
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2019/12/09
binding affinity
steered molecular dynamics
rupture force
protein-ligand unbinding
optimization
A Steered Molecular Dynamics Method for Receptor-ligand Unbinding Based on Genetic Algorithm
会议论文
International Conference on Information Science and Cloud Computing Companion (ISCC-C), Guangzhou, PEOPLES R CHINA, 2013-12-07
作者:
Gu, Junfeng
;
Wang, Xicheng
;
Yang, Yingying
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/12/09
genetic algorithm
steered molecular dynamics
receptor-ligand
dissociation pathway
optimization
Impact of siRNA Overhangs for Dendrimer-Mediated siRNA Delivery and Gene Silencing
期刊论文
MOLECULAR PHARMACEUTICS, 2013, 卷号: 10, 期号: 8
作者:
Posocco, Paola
;
Liu, Xiaoxuan
;
Laurini, Erik
;
Marson, Domenico
;
Chen, Chao
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/12/05
siRNA delivery
sticky siRNA
siRNA engineering dendrimer
gene silencing
free energy of binding
steered molecular dynamics
Molecular dynamics simulation exploration of unfolding and refolding of a ten-amino acid miniprotein
期刊论文
amino acids, 2012, 卷号: 43, 期号: 2, 页码: 557-565
作者:
Zhao, Guang-Jiu
;
Cheng, Chang-Li
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2013/10/11
Protein folding
Protein unfolding
Hydrogen bond
Beta-hairpin
Steered molecular dynamics
Molecular Insights on the Cyclic Peptide Nanotube-Mediated Transportation of Antitumor Drug 5-Fluorouracil
期刊论文
MOLECULAR PHARMACEUTICS, 2010, 卷号: 7, 期号: 6
作者:
Liu, Huifang
;
Chen, Jian
;
Shen, Qing
;
Fu, Wei
;
Wu, Wei
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2019/12/19
5-fluorouracil
Cyclic peptide nanotube
steered molecular dynamics
drug transporter
antitumor
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