Steered Molecular Dynamics Simulation in Rational Drug Design

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.8b00261 ◽

2018 ◽

Vol 58 (8) ◽

pp. 1473-1482 ◽

Author(s):

Phuc-Chau Do ◽

Eric H. Lee ◽

Ly Le

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Drug Design ◽

Steered Molecular Dynamics ◽

Rational Drug Design ◽

Dynamics Simulation ◽

Rational Drug ◽

Steered Molecular Dynamics Simulation

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Effect of Sequence Variation on the Mechanical Response of Amyloid Fibrils Probed by Steered Molecular Dynamics Simulation

Biophysical Journal ◽

10.1016/j.bpj.2011.12.047 ◽

2012 ◽

Vol 102 (3) ◽

pp. 587-596 ◽

Author(s):

Hlengisizwe Ndlovu ◽

Alison E. Ashcroft ◽

Sheena E. Radford ◽

Sarah A. Harris

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Sequence Variation ◽

Amyloid Fibrils ◽

Mechanical Response ◽

Steered Molecular Dynamics ◽

Dynamics Simulation ◽

Steered Molecular Dynamics Simulation

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Effect of mutation at the interface of Trp-repressor dimeric protein: a steered molecular dynamics simulation

European Biophysics Journal ◽

10.1007/s00249-013-0918-9 ◽

2013 ◽

Vol 42 (9) ◽

pp. 683-690 ◽

Author(s):

German Miño ◽

Mauricio Baez ◽

Gonzalo Gutierrez

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Protein A ◽

Steered Molecular Dynamics ◽

Dynamics Simulation ◽

Trp Repressor ◽

Steered Molecular Dynamics Simulation ◽

Dimeric Protein

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Exploring stereochemical specificity of phosphotriesterase by MM-PBSA and MM-GBSA calculation and steered molecular dynamics simulation

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2016.1244494 ◽

2016 ◽

Vol 35 (14) ◽

pp. 3140-3151 ◽

Author(s):

Jingxuan Zhu ◽

Xin Li ◽

Siqi Zhang ◽

Hen Ye ◽

Hui Zhao ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Steered Molecular Dynamics ◽

Dynamics Simulation ◽

Steered Molecular Dynamics Simulation

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Dynamic Mechanism of E2020 Binding to Acetylcholinesterase: A Steered Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/jp0552877 ◽

2005 ◽

Vol 109 (49) ◽

pp. 23730-23738 ◽

Author(s):

Chunying Niu ◽

Yechun Xu ◽

Yong Xu ◽

Xiaomin Luo ◽

Wenhu Duan ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Steered Molecular Dynamics ◽

Dynamic Mechanism ◽

Dynamics Simulation ◽

Steered Molecular Dynamics Simulation

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Analysis of the Interaction between a Protein and Polymer Membranes Using Steered Molecular Dynamics Simulation to Interpret the Fouling Behavior

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20200173 ◽

2020 ◽

Vol 93 (12) ◽

pp. 1443-1448

Author(s):

Shunsuke Mieda

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Polymer Membranes ◽

Steered Molecular Dynamics ◽

Dynamics Simulation ◽

Steered Molecular Dynamics Simulation

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Study on the binding mode of the integrase with DNA via steered molecular dynamics simulation

2009 Annual International Conference of the IEEE Engineering in Medicine and Biology Society ◽

10.1109/iembs.2009.5332821 ◽

2009 ◽

Author(s):

Cun Xin Wang ◽

Ming Liu ◽

Ping Li ◽

Xiao Jing Cong ◽

Jian Jun Tan ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Binding Mode ◽

Steered Molecular Dynamics ◽

Dynamics Simulation ◽

Steered Molecular Dynamics Simulation

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A steered molecular dynamics simulation on the elastic behavior of adsorbed star polymer chains

Chinese Journal of Polymer Science ◽

10.1007/s10118-010-9144-4 ◽

2010 ◽

Vol 28 (5) ◽

pp. 789-799 ◽

Author(s):

Yu Shen ◽

Shi-ping Ruan ◽

Sai-ying Ye ◽

Ting-ting Sun ◽

Jian-zhong Wang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Steered Molecular Dynamics ◽

Polymer Chains ◽

Dynamics Simulation ◽

Star Polymer ◽

Elastic Behavior ◽

Steered Molecular Dynamics Simulation

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Steered Molecular Dynamics Simulation of Kinesin Detachment from the Microtubule Surface and the Effect of 1,3-Dinitrobenzene

Biophysical Journal ◽

10.1016/j.bpj.2012.11.1848 ◽

2013 ◽

Vol 104 (2) ◽

pp. 332a-333a ◽

Author(s):

Tran D. Trinh ◽

Martin A. Philbert ◽

Christian M. Lastoskie

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Steered Molecular Dynamics ◽

Dynamics Simulation ◽

Steered Molecular Dynamics Simulation

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Carbon Nanotube-Encapsulated Drug Penetration Through the Cell Membrane: An Investigation Based on Steered Molecular Dynamics Simulation

The Journal of Membrane Biology ◽

10.1007/s00232-013-9587-y ◽

2013 ◽

Vol 246 (9) ◽

pp. 697-704 ◽

Author(s):

Seyedeh Zahra Mousavi ◽

Sepideh Amjad-Iranagh ◽

Yousef Nademi ◽

Hamid Modarress

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Molecular Dynamics Simulation ◽

Cell Membrane ◽

Steered Molecular Dynamics ◽

Dynamics Simulation ◽

Drug Penetration ◽

Steered Molecular Dynamics Simulation

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Disclosing the Template-Induced Misfolding Mechanism of Tau Protein by Studying the Dissociation of the Boundary Chain from the Formed Tau Fibril Based on a Steered Molecular Dynamics Simulation

ACS Chemical Neuroscience ◽

10.1021/acschemneuro.8b00732 ◽

2019 ◽

Vol 10 (3) ◽

pp. 1854-1865 ◽

Author(s):

Hongli Liu ◽

Xuewei Liu ◽

Shuangyan Zhou ◽

Xiaoli An ◽

Huanxiang Liu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Tau Protein ◽

Steered Molecular Dynamics ◽

Dynamics Simulation ◽

Steered Molecular Dynamics Simulation

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