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

Interaction Mechanism ◽

Dynamics Simulation ◽

Insight into the Interaction Mechanism of Nicotine, NNK, and NNN with Cytochrome P450 2A13 Based on Molecular Dynamics Simulation

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.9b00741 ◽

2019 ◽

Vol 60 (2) ◽

pp. 766-776 ◽

Cited By ~ 18

Author(s):

Jorddy Neves Cruz ◽

Mozaniel Santana de Oliveira ◽

Sebastião Gomes Silva ◽

Antonio Pedro da Silva Souza Filho ◽

Daniel Santiago Pereira ◽

...

Keyword(s):

Molecular Dynamics ◽

Cytochrome P450 ◽

Interaction Mechanism ◽

Dynamics Simulation ◽

Insight into the interaction mechanism of inhibitors P4 and WK23 with MDM2 based on molecular dynamics simulation and different free energy methods

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.07.002 ◽

2014 ◽

Vol 1045 ◽

pp. 66-72 ◽

Cited By ~ 5

Author(s):

Shuhua Shi ◽

Shaolong Zhang ◽

Qinggang Zhang

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Interaction Mechanism ◽

Dynamics Simulation ◽

Energy Methods ◽

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 ◽

Molecular dynamics simulation study of interaction mechanism between grain boundaries and subgrain boundaries in nano-cutting

Journal of Manufacturing Processes ◽

10.1016/j.jmapro.2021.04.075 ◽

2021 ◽

Vol 67 ◽

pp. 418-426

Author(s):

Pengyue Zhao ◽

Jianwei Wu ◽

Hongfei Chen ◽

Huan Liu ◽

Duo Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Grain Boundaries ◽

Simulation Study ◽

Interaction Mechanism ◽

Dynamics Simulation

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 ◽

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.

Experimental investigation and molecular dynamics simulation of the binding of ellagic acid to bovine liver catalase: Activation study and interaction mechanism

International Journal of Biological Macromolecules ◽

10.1016/j.ijbiomac.2019.09.146 ◽

2020 ◽

Vol 143 ◽

pp. 850-861 ◽

Cited By ~ 3

Author(s):

Samaneh Rashtbari ◽

Simin Khataee ◽

Mehrdad Iranshahi ◽

Ali A. Moosavi-Movahedi ◽

Ghader Hosseinzadeh ◽

...

Keyword(s):

Molecular Dynamics ◽

Experimental Investigation ◽

Ellagic Acid ◽

Interaction Mechanism ◽

Bovine Liver ◽

Dynamics Simulation ◽

Bovine Liver Catalase

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 ◽