Modeling of Microtubule Structure and Dynamics: Concepts and Mechanism of Reactions Inside a Microtubule

Via docking energy and interactions inside microtubules, TXL and stathmin molecules have been studied, and it has been shown that better binding capabilities in TXL are related to the environment of neighbor amino acids compared to other toxoids. Molecular dynamics simulation of the best-docked complexes of several ligands has been done for presenting the new concepts and mechanism of reactions inside a microtubule complex

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Probing the Hirudin−Thrombin Interaction by Incorporation of Noncoded Amino Acids and Molecular Dynamics Simulation†,‡

Biochemistry ◽

10.1021/bi0203482 ◽

2002 ◽

Vol 41 (46) ◽

pp. 13556-13569 ◽

Cited By ~ 15

Author(s):

Vincenzo De Filippis ◽

Giorgio Colombo ◽

Ilaria Russo ◽

Barbara Spadari ◽

Angelo Fontana

Keyword(s):

Molecular Dynamics ◽

Amino Acids ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation

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Molecular Dynamics Simulation of Cis-Trans N-Methylformamide (NMF) Liquid Mixture. Structure and Dynamics

International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004) ◽

10.1201/9780429081385-117 ◽

2019 ◽

pp. 479-482

Author(s):

Ioannis Skarmoutsos ◽

Jannis Samios

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Liquid Mixture ◽

Dynamics Simulation ◽

Structure And Dynamics

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Local intermolecular structure and dynamics in binary supercritical solutions. A molecular dynamics simulation study of methane in carbon dioxide

Journal of Molecular Liquids ◽

10.1016/j.molliq.2005.11.023 ◽

2006 ◽

Vol 125 (2-3) ◽

pp. 181-186 ◽

Cited By ~ 15

Author(s):

Ioannis Skarmoutsos ◽

Jannis Samios

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Structure And Dynamics ◽

Supercritical Solutions

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Structure and Dynamics of Thymol - Fatty Acids Based Deep Eutectic Solvent Investigated by Molecular Dynamics Simulation

Fluid Phase Equilibria ◽

10.1016/j.fluid.2021.113241 ◽

2021 ◽

pp. 113241

Author(s):

Samaneh Barani Pour ◽

Jaber Jahanbin Sardroodi ◽

Alireza Rastkar Ebrahimzadeh

Keyword(s):

Molecular Dynamics ◽

Fatty Acids ◽

Molecular Dynamics Simulation ◽

Deep Eutectic Solvent ◽

Dynamics Simulation ◽

Structure And Dynamics

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Structure and dynamics behavior during the glass transition of the polyisoprene in the presence of pressure: A molecular dynamics simulation

Polymer ◽

10.1016/j.polymer.2021.124433 ◽

2022 ◽

Vol 238 ◽

pp. 124433

Author(s):

Wei Sun ◽

Haoyu Wu ◽

Yanlong Luo ◽

Bin Li ◽

Lixin Mao ◽

...

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Structure And Dynamics

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Potent cyclometallated Pd(ii) antitumor complexes bearing α-amino acids: synthesis, structural characterization, DNA/BSA binding, cytotoxicity and molecular dynamics simulation

Dalton Transactions ◽

10.1039/d0dt02304c ◽

2020 ◽

Vol 49 (42) ◽

pp. 14891-14907

Author(s):

Sedigheh Abedanzadeh ◽

Kazem Karami ◽

Mostafa Rahimi ◽

Masoud Edalati ◽

Mozhgan Abedanzadeh ◽

...

Keyword(s):

Molecular Dynamics ◽

Amino Acids ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Structural Characterization ◽

Dynamics Simulation ◽

Bsa Binding ◽

Modeling Studies ◽

Molecular Modeling Studies ◽

Antitumor Complexes

Synthesis, characterization, spectroscopic, biological, and molecular modeling studies on the DNA/BSA binding interactions of new cyclometallated Pd(ii) complexes bearing α-amino acids were investigated.

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