Insight into the selective binding mechanism of DNMT1 and DNMT3A inhibitors: a molecular simulation study

2019 ◽  
Vol 21 (24) ◽  
pp. 12931-12947 ◽  
Author(s):  
Tianli Xie ◽  
Jie Yu ◽  
Weitao Fu ◽  
Zhe Wang ◽  
Lei Xu ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Dna Methyltransferase ◽  
Rational Design ◽  
Binding Mechanism ◽  
Selective Inhibitors ◽  
Selective Binding ◽  
Simulation Techniques ◽  
Insight Into

Molecular simulation techniques help with the rational design of novel selective inhibitors targeting certain DNA methyltransferase isoforms, which is beneficial for more refined treatments of epigenetic related cancer and other diseases.

scholarly journals Insight into the origin of SARS-CoV-2 through structural analysis of receptor recognition: a molecular simulation study

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8718-8729
Author(s):  
Jixue Sun ◽  
Meijiang Liu ◽  
Na Yang
Keyword(s):  
Molecular Dynamics ◽  
Structural Analysis ◽  
Molecular Dynamics Simulations ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Receptor Recognition ◽  
Dynamics Simulations ◽  
Insight Into

The origin of SARS-CoV-2 through structural analysis of receptor recognition was investigated by molecular dynamics simulations.

The effect of amino substituents on the interactions of quinazolone derivatives with c-KIT G-quadruplex: insight from molecular dynamics simulation study for rational design of ligands

RSC Advances ◽  
2015 ◽  
Vol 5 (93) ◽  
pp. 76642-76650 ◽  
Author(s):  
Kiana Gholamjani Moghaddam ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Rational Design ◽  
Ligand Design ◽  
Dynamics Simulation ◽  
Rational Ligand Design ◽  
G Quadruplex ◽  
Ligand Interactions ◽  
Insight Into

Our study provides insight into the effect of different substituents on the G-quadruplex–ligand interactions which helps us rational ligand design.

A new insight into encapsulation process of a drug molecule in the polymer/surfactant system: a molecular simulation study

2020 ◽  
Vol 31 (5) ◽  
pp. 2051-2062
Author(s):  
Mahboobeh Eslami ◽  
Sousa Javan Nikkhah ◽  
Elham Eslami ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Drug Molecule ◽  
Surfactant System ◽  
System A ◽  
Encapsulation Process ◽  
Polymer Surfactant ◽  
Insight Into

Monte Carlo Molecular Simulation Study of Carbon Dioxide Sequestration into Dry and Wet Calcite Pores Containing Methane

2021 ◽  
Author(s):  
Srikanth Ravipati ◽  
Mirella Simoes Santos ◽  
Ioannis G. Economou ◽  
Amparo Galindo ◽  
George Jackson ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Monte Carlo ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Carbon Dioxide Sequestration
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