Molecular mechanism of the cesium and rubidium selective binding to the calix[4]arene revealed by Born–Oppenheimer molecular dynamics simulation and electron density analysis

Anna M. Kulakova; Maria G. Khrenova

doi:10.1016/j.mencom.2021.03.013

Molecular mechanism of the cesium and rubidium selective binding to the calix[4]arene revealed by Born–Oppenheimer molecular dynamics simulation and electron density analysis

Mendeleev Communications ◽

10.1016/j.mencom.2021.03.013 ◽

2021 ◽

Vol 31 (2) ◽

pp. 185-187

Author(s):

Anna M. Kulakova ◽

Maria G. Khrenova

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Molecular Mechanism ◽

Electron Density ◽

Dynamics Simulation ◽

Selective Binding ◽

Density Analysis ◽

Electron Density Analysis

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Exploration of the selective binding mechanism of GSK3β via molecular modeling and molecular dynamics simulation studies

Medicinal Chemistry Research ◽

10.1007/s00044-020-02514-7 ◽

2020 ◽

Vol 29 (4) ◽

pp. 690-698

Author(s):

Linkai Mou ◽

Zilong Ma ◽

Xiaomin Meng ◽

Wenxing Li ◽

Shuai Liang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Studies ◽

Binding Mechanism ◽

Selective Binding

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Molecular Mechanism of the Inhibition and Remodeling of Human Islet Amyloid Polypeptide (hIAPP1–37) Oligomer by Resveratrol from Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/jp507529f ◽

2014 ◽

Vol 119 (1) ◽

pp. 15-24 ◽

Cited By ~ 37

Author(s):

Qianqian Wang ◽

Lulu Ning ◽

Yuzhen Niu ◽

Huanxiang Liu ◽

Xiaojun Yao

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Molecular Mechanism ◽

Islet Amyloid Polypeptide ◽

Human Islet ◽

Dynamics Simulation ◽

Islet Amyloid ◽

Human Islet Amyloid Polypeptide

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Structure and Molecular Dynamics Simulation of Archaeal Prefoldin: The Molecular Mechanism for Binding and Recognition of Nonnative Substrate Proteins

Journal of Molecular Biology ◽

10.1016/j.jmb.2007.12.010 ◽

2008 ◽

Vol 376 (4) ◽

pp. 1130-1141 ◽

Cited By ~ 37

Author(s):

Akashi Ohtaki ◽

Hiroshi Kida ◽

Yusuke Miyata ◽

Naoki Ide ◽

Akihiro Yonezawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Molecular Mechanism ◽

Dynamics Simulation ◽

Substrate Proteins

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The molecular mechanism studies of chirality effect of PHA-739358 on Aurora kinase A by molecular dynamics simulation and free energy calculations

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-010-9408-7 ◽

2011 ◽

Vol 25 (2) ◽

pp. 171-180 ◽

Cited By ~ 18

Author(s):

Yuanhua Cheng ◽

Wei Cui ◽

Quan Chen ◽

Chen-Ho Tung ◽

Mingjuan Ji ◽

...

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Molecular Mechanism ◽

Aurora Kinase ◽

Free Energy Calculations ◽

Dynamics Simulation ◽

Aurora Kinase A ◽

Energy Calculations ◽

Kinase A

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Molecular mechanism of translocation and design of cell penetrating peptides based on molecular dynamics simulation

Chinese Science Bulletin (Chinese Version) ◽

10.1360/n972014-00329 ◽

2014 ◽

Vol 59 (22) ◽

pp. 2160-2168

Author(s):

ZanXia CAO ◽

JiHua WANG ◽

Lei LIU

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Molecular Mechanism ◽

Cell Penetrating Peptides ◽

Dynamics Simulation ◽

Cell Penetrating

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Molecular Mechanism of Multi-drug Efflux Transporter, AcrB Revealed by the Synergy between Molecular Dynamics Simulation and Crystallography

Seibutsu Butsuri ◽

10.2142/biophys.55.027 ◽

2015 ◽

Vol 55 (1) ◽

pp. 027-030 ◽

Cited By ~ 1

Author(s):

Satoshi MURAKAMI ◽

Tsutomu YAMANE ◽

Mitsunori IKEGUCHI ◽

Shoji TAKADA

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Molecular Mechanism ◽

Dynamics Simulation ◽

Drug Efflux ◽

Efflux Transporter

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3P215 Molecular Mechanism of Inhibitory Effect of Cholesterol on Phospholipid Bilayer Rupture: Molecular Dynamics Simulation(13B. Biological & Artifical membrane: Dynamics,Poster)

Seibutsu Butsuri ◽

10.2142/biophys.53.s247_4 ◽

2013 ◽

Vol 53 (supplement1-2) ◽

pp. S247

Author(s):

Taiki Shigematsu ◽

Kenichiro Koshiyama ◽

Shigeo Wada

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Molecular Mechanism ◽

Inhibitory Effect ◽

Membrane Dynamics ◽

Phospholipid Bilayer ◽

Dynamics Simulation

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Retraction of: A Study of Potential SARS-CoV-2 Antiviral Drugs and Preliminary Research of Their Molecular Mechanism, Based on Anti-SARS-CoV Drug Screening and Molecular Dynamics Simulation (doi: 10.1089/cmb.2020.0112)

Journal of Computational Biology ◽

10.1089/cmb.2020.0112.retract ◽

2021 ◽

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Molecular Mechanism ◽

Drug Screening ◽

Antiviral Drugs ◽

Dynamics Simulation ◽

Preliminary Research

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Molecular mechanism of enzyme tolerance against organic solvents: Insights from molecular dynamics simulation

International Journal of Biological Macromolecules ◽

10.1016/j.ijbiomac.2018.10.172 ◽

2019 ◽

Vol 122 ◽

pp. 914-923 ◽

Cited By ~ 10

Author(s):

Mahnaz Mohtashami ◽

Jamshid Fooladi ◽

Aliakbar Haddad-Mashadrizeh ◽

Mohammad Reza Housaindokht ◽

Hassan Monhemi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Molecular Mechanism ◽

Organic Solvents ◽

Dynamics Simulation

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Molecular Mechanism of MDM2 with Novel Small Inhibitor Recognition Explored by Molecular Dynamics Simulation and Free Energy Analysis

Asian Journal of Chemistry ◽

10.14233/ajchem.2015.17382 ◽

2015 ◽

Vol 27 (5) ◽

pp. 1589-1592

Author(s):

Hui Li ◽

Shi-Kui Hu ◽

Xu Wen ◽

Xi-Hai Liang ◽

Hong Zeng

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Molecular Mechanism ◽

Energy Analysis ◽

Dynamics Simulation ◽

Free Energy Analysis ◽

Inhibitor Recognition

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