Insight into the formation and permeability of ionic liquid unilamellar vesicles by molecular dynamics simulation

Formation Mechanism ◽

Dynamics Simulation ◽

Unilamellar Vesicles ◽

The formation mechanism and permeability properties of [C12mim][Sal] vesicles are investigated by molecular dynamics simulation.

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 ◽

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 ◽

An overview of neutron scattering and molecular dynamics simulation studies of phospholipid bilayers in room-temperature ionic liquid/water solutions

Physica B Condensed Matter ◽

10.1016/j.physb.2018.02.043 ◽

2018 ◽

Vol 551 ◽

pp. 227-231 ◽

Cited By ~ 7

Author(s):

Antonio Benedetto ◽

Pietro Ballone

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Neutron Scattering ◽

Liquid Water ◽

Room Temperature ◽

Phospholipid Bilayers ◽

Dynamics Simulation ◽

Simulation Studies ◽

Water Solutions

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.

Extrusion formation mechanism on silicon surface under the silica cluster impact studied by molecular dynamics simulation

Journal of Applied Physics ◽

10.1063/1.3021458 ◽

2008 ◽

Vol 104 (10) ◽

pp. 104907 ◽

Cited By ~ 22

Author(s):

Ruling Chen ◽

Jianbin Luo ◽

Dan Guo ◽

Xinchun Lu

Keyword(s):

Molecular Dynamics ◽

Formation Mechanism ◽

Silicon Surface ◽

Dynamics Simulation

Equations of states for an ionic liquid under high pressure: A molecular dynamics simulation study

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2014.03.028 ◽

2014 ◽

Vol 74 ◽

pp. 39-42 ◽

Cited By ~ 10

Author(s):

Mauro C.C. Ribeiro ◽

Agílio A.H. Pádua ◽

Margarida F.C. Gomes

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

Ionic Liquid ◽

Simulation Study ◽

Dynamics Simulation

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 ◽