Aggregation of Oligoarginines at Phospholipid Membranes: Molecular Dynamics Simulations, Time-Dependent Fluorescence Shift, and Biomimetic Colorimetric Assays

2013 ◽  
Vol 117 (39) ◽  
pp. 11530-11540 ◽  
Author(s):  
Mario Vazdar ◽  
Erik Wernersson ◽  
Morteza Khabiri ◽  
Lukasz Cwiklik ◽  
Piotr Jurkiewicz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Time Dependent ◽  
Phospholipid Membranes ◽  
Colorimetric Assays ◽  
Dynamics Simulations

scholarly journals The interaction of supramolecular anticancer drug amphiphiles with phospholipid membranes

2021 ◽  
Author(s):  
Phu K. Tang ◽  
Anjela Manandhar ◽  
William Hu ◽  
Myungshim Kang ◽  
Sharon M. Loverde
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Anticancer Drug ◽  
Phospholipid Membranes ◽  
Delivery Vehicle ◽  
Membrane Interaction ◽  
Drug Delivery Vehicle ◽  
Probe Drug ◽  
Dynamics Simulations

Molecular dynamics simulations probe drug delivery vehicle-membrane interaction.

Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis

ChemPhysChem ◽  
2008 ◽  
Vol 9 (14) ◽  
pp. 2099-2103 ◽  
Author(s):  
Ivano Tavernelli ◽  
Marie-Pierre Gaigeot ◽  
Rodolphe Vuilleumier ◽  
Carlos Stia ◽  
Marie-Anne Hervé du Penhoat ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Time Dependent ◽  
Water Radiolysis ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Dependent Density

Effect of heavy water on phospholipid membranes: experimental confirmation of molecular dynamics simulations

2012 ◽  
Vol 14 (42) ◽  
pp. 14516 ◽  
Author(s):  
Lenka Beranová ◽  
Jana Humpolíčková ◽  
Jan Sýkora ◽  
Aleš Benda ◽  
Lukasz Cwiklik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Heavy Water ◽  
Experimental Confirmation ◽  
Phospholipid Membranes ◽  
Dynamics Simulations

scholarly journals Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study

2020 ◽  
Vol 22 (3) ◽  
pp. 1611-1623
Author(s):  
Mattia Migliore ◽  
Andrea Bonvicini ◽  
Vincent Tognetti ◽  
Laure Guilhaudis ◽  
Marc Baaden ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Dependent Density

TDDFT coupled with molecular dynamics simulations are used for β-turn characterization by ECD spectroscopy.

Adsorption of Synthetic Cationic Polymers on Model Phospholipid Membranes: Insight from Atomic-Scale Molecular Dynamics Simulations

Langmuir ◽  
2016 ◽  
Vol 32 (40) ◽  
pp. 10402-10414 ◽  
Author(s):  
Andrei Yu. Kostritskii ◽  
Diana A. Kondinskaia ◽  
Alexey M. Nesterenko ◽  
Andrey A. Gurtovenko
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Atomic Scale ◽  
Phospholipid Membranes ◽  
Cationic Polymers ◽  
Dynamics Simulations
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