Molecular insight into the inhibition mechanism of cyrtominetin to α-hemolysin by molecular dynamics simulation

Dynamics Simulation ◽

Inhibition Mechanism ◽

Molecular Dynamics Simulation Reveal the Mechanism of Resistance of Mutant Actins to Latrunculin A – Insight into Specific Modifications to Design Novel Drugs to Overcome Resistance

Current Computer - Aided Drug Design ◽

10.2174/157340991202160713193245 ◽

2016 ◽

Vol 12 (2) ◽

pp. 107-118

Author(s):

Roopa Lalitha ◽

Pravin R. ◽

M. Mohammed

Keyword(s):

Molecular Dynamics ◽

Dynamics Simulation ◽

Mechanism Of Resistance ◽

Novel Drugs ◽

Latrunculin A ◽

Theoretical Insight into the Library Screening Approach for Binding of Intermolecular G-Quadruplex RNA and Small Molecules through Docking and Molecular Dynamics Simulation Studies

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c10991 ◽

2021 ◽

Author(s):

Soma Roy ◽

Asfa Ali ◽

Santanu Bhattacharya

Keyword(s):

Molecular Dynamics ◽

Small Molecules ◽

Dynamics Simulation ◽

Library Screening ◽

Simulation Studies ◽

Screening Approach ◽

G Quadruplex ◽

Theoretical Insight ◽

Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum: an insight into novel antimalarial drug design

Journal of Molecular Modeling ◽

10.1007/s00894-015-2586-4 ◽

2015 ◽

Vol 21 (3) ◽

Cited By ~ 5

Author(s):

Paulomi Paul ◽

Abhishek Chowdhury ◽

Anupam Das Talukdar ◽

Manabendra Dutta Choudhury

Keyword(s):

Molecular Dynamics ◽

Plasmodium Falciparum ◽

Drug Design ◽

Homology Modeling ◽

Antimalarial Drug ◽

Dynamics Simulation ◽

Insight into TPMT∗23 mutation mis-folding using molecular dynamics simulation and protein structure analysis

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2012.721495 ◽

2013 ◽

Vol 31 (10) ◽

pp. 1066-1076 ◽

Cited By ~ 1

Author(s):

Sofiene Larif ◽

Chaker Ben Salem ◽

Zohra Soua ◽

Houssem Hmouda ◽

Kamel Bouraoui

Keyword(s):

Molecular Dynamics ◽

Protein Structure ◽

Structure Analysis ◽

Dynamics Simulation ◽

Protein Structure Analysis ◽

Hydration inhibition mechanism of gypsum on tricalcium aluminate from ReaxFF molecular dynamics simulation and quantum chemical calculation

Molecular Simulation ◽

10.1080/08927022.2021.1984463 ◽

2021 ◽

pp. 1-12

Author(s):

Jie Zhu ◽

Dejian Shen ◽

Wei Wu ◽

Baosheng Jin ◽

Shengxing Wu

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Dynamics Simulation ◽

Inhibition Mechanism ◽

Chemical Calculation ◽

Tricalcium Aluminate

Insight into Interaction Mechanism of Inhibitor RN-486 to BTK Target by Using Molecular Dynamics Simulation

Hans Journal of Computational Biology ◽

10.12677/hjcb.2021.112004 ◽

2021 ◽

Vol 11 (02) ◽

pp. 30-36

Author(s):

佳何

Keyword(s):

Molecular Dynamics ◽

Interaction Mechanism ◽

Dynamics Simulation ◽

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 ◽

10.1039/c5ra13615f ◽

2015 ◽

Vol 5 (93) ◽

pp. 76642-76650 ◽

Cited By ~ 4

Author(s):

Kiana Gholamjani Moghaddam ◽

Seyed Majid Hashemianzadeh

Keyword(s):

Molecular Dynamics ◽

Simulation Study ◽

Rational Design ◽

Ligand Design ◽

Dynamics Simulation ◽

Rational Ligand Design ◽

G Quadruplex ◽

Ligand Interactions ◽

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

Insight into the Solvation Structure of Tetraglyme-Based Electrolytes via First-Principles Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b07098 ◽

2018 ◽

Vol 122 (43) ◽

pp. 10014-10022 ◽

Cited By ~ 4

Author(s):

Yang Sun ◽

Ikutaro Hamada

Keyword(s):

Molecular Dynamics ◽

First Principles Molecular Dynamics

First Principles ◽

Dynamics Simulation ◽

Solvation Structure ◽

Insight Into ◽

Insights of inhibition mechanism of sifuvirtide and MT-sifuvirtide against wild and mutant HIV-1 envelope glycoprotein41: a molecular dynamics simulation and binding free energy study

Molecular Simulation ◽

10.1080/08927022.2020.1716978 ◽

2020 ◽

Vol 46 (6) ◽

pp. 429-439

Author(s):

Iruthayaraj Ancy ◽

Magudeeswaran Sivanandam ◽

Raju Kalaivani ◽

Poomani Kumaradhas

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Binding Free Energy ◽

Dynamics Simulation ◽

Inhibition Mechanism ◽

Hiv 1

Molecular Dynamics Simulation Insight into Interfacial Stability and Fluidity Properties of Microemulsions

Langmuir ◽

10.1021/acs.langmuir.9b02325 ◽

2019 ◽

Vol 35 (42) ◽

pp. 13636-13645 ◽

Cited By ~ 3

Author(s):

Jule Ma ◽

Xianyu Song ◽

Jianhui Luo ◽

Teng Zhao ◽

Hongping Yu ◽

...

Keyword(s):

Molecular Dynamics ◽

Dynamics Simulation ◽

Interfacial Stability ◽