Molecular dynamics simulations of the interactions of medicinal plant extracts and drugs with lipid bilayer membranes

Wojciech Kopeć; Jelena Telenius; Himanshu Khandelia

doi:10.1111/febs.12286

Molecular dynamics simulations of the interactions of medicinal plant extracts and drugs with lipid bilayer membranes

FEBS Journal ◽

10.1111/febs.12286 ◽

2013 ◽

Vol 280 (12) ◽

pp. 2785-2805 ◽

Cited By ~ 66

Author(s):

Wojciech Kopeć ◽

Jelena Telenius ◽

Himanshu Khandelia

Keyword(s):

Molecular Dynamics ◽

Medicinal Plant ◽

Molecular Dynamics Simulations ◽

Lipid Bilayer ◽

Plant Extracts ◽

Lipid Bilayer Membranes ◽

Bilayer Membranes ◽

Medicinal Plant Extracts ◽

Dynamics Simulations

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Coarse-grained molecular dynamics simulations of shear-induced instabilities of lipid bilayer membranes in water

Physical Review E ◽

10.1103/physreve.82.051602 ◽

2010 ◽

Vol 82 (5) ◽

Cited By ~ 14

Author(s):

Itsuo Hanasaki ◽

Jens H. Walther ◽

Satoyuki Kawano ◽

Petros Koumoutsakos

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lipid Bilayer ◽

Coarse Grained ◽

Lipid Bilayer Membranes ◽

Bilayer Membranes ◽

Dynamics Simulations ◽

Coarse Grained Molecular Dynamics

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Interactions of chlorogenic acid and isochlorogenic acid A with model lipid bilayer membranes: Insights from molecular dynamics simulations

Chemistry and Physics of Lipids ◽

10.1016/j.chemphyslip.2021.105136 ◽

2021 ◽

pp. 105136

Author(s):

Rong-zu Nie ◽

Mei-zhu Dang ◽

Zhen-zhen Ge ◽

Yin-qiang Huo ◽

Bo Yu ◽

...

Keyword(s):

Molecular Dynamics ◽

Chlorogenic Acid ◽

Molecular Dynamics Simulations ◽

Lipid Bilayer ◽

Lipid Bilayer Membranes ◽

Bilayer Membranes ◽

Dynamics Simulations

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Large-Scale Membrane Permeability Prediction of Cyclic Peptides Crossing a Lipid Bilayer Based on Enhanced Sampling Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00380 ◽

2021 ◽

Author(s):

Masatake Sugita ◽

Satoshi Sugiyama ◽

Takuya Fujie ◽

Yasushi Yoshikawa ◽

Keisuke Yanagisawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Membrane Permeability ◽

Lipid Bilayer ◽

Cyclic Peptides ◽

Large Scale ◽

Enhanced Sampling ◽

Permeability Prediction ◽

Dynamics Simulations

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An Alamethicin Channel in a Lipid Bilayer: Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/s0006-3495(99)77337-6 ◽

1999 ◽

Vol 76 (4) ◽

pp. 1757-1769 ◽

Cited By ~ 136

Author(s):

D. Peter Tieleman ◽

Herman J.C. Berendsen ◽

Mark S.P. Sansom

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lipid Bilayer ◽

Dynamics Simulations

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1P242 1I1435 Analysis of the effect of water molecules on lipid bilayer dynamics in aqueous salt solutions using molecular dynamics simulations(Biol & Artifi memb.:Dynamics,Oral Presentations,The 48th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.50.s62_2 ◽

2010 ◽

Vol 50 (supplement2) ◽

pp. S62

Author(s):

Rina Kagawa ◽

Yoshinori Hirano ◽

Kenji Yasuoka ◽

Masato Yasui

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Annual Meeting ◽

Lipid Bilayer ◽

Water Molecules ◽

Salt Solutions ◽

Aqueous Salt Solutions ◽

Biophysical Society ◽

Dynamics Simulations ◽

Oral Presentations

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Coarse-Grained Molecular Dynamics Simulations of Cobra Cytotoxin A3 Interactions with a Lipid Bilayer: Penetration of Loops into Membranes

The Journal of Physical Chemistry B ◽

10.1021/jp107599v ◽

2011 ◽

Vol 115 (5) ◽

pp. 796-802 ◽

Cited By ~ 11

Author(s):

Zhi-Yuan Su ◽

Yeng-Tseng Wang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lipid Bilayer ◽

Coarse Grained ◽

Dynamics Simulations ◽

Coarse Grained Molecular Dynamics

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A multi-scale molecular dynamics simulation of PMAL facilitated delivery of siRNA

RSC Advances ◽

10.1039/c5ra10965e ◽

2015 ◽

Vol 5 (83) ◽

pp. 68227-68233 ◽

Cited By ~ 9

Author(s):

Jipeng Li ◽

Yiyun Ouyang ◽

Xian Kong ◽

Jingying Zhu ◽

Diannan Lu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Lipid Bilayer ◽

Dynamics Simulation ◽

Lipid Bilayer Membranes ◽

Bilayer Membranes ◽

Multi Scale

PMAL as a novel carrier for the delivery of siRNA into lipid bilayer membranes.

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Establishing a Lipid Bilayer for Molecular Dynamics Simulations

10.1007/978-1-0716-1843-1_10 ◽

2021 ◽

pp. 123-130

Author(s):

Robby Manrique

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lipid Bilayer ◽

Dynamics Simulations

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Molecular Dynamics Simulations of Cholesterol Effects on the Interaction of hIAPP with Lipid Bilayer

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c05742 ◽

2020 ◽

Vol 124 (36) ◽

pp. 7830-7841

Author(s):

Yonglan Liu ◽

Dong Zhang ◽

Yanxian Zhang ◽

Yijing Tang ◽

Lijian Xu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lipid Bilayer ◽

Dynamics Simulations

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Investigating partitioning of free versus macrocycle bound guest into a model POPC lipid bilayer

RSC Advances ◽

10.1039/d0ra02850a ◽

2020 ◽

Vol 10 (26) ◽

pp. 15148-15153 ◽

Cited By ~ 1

Author(s):

Harshita Kumari ◽

Andrew Eisenhart ◽

Jinnipha Pajoubpong ◽

Frank Heinrich ◽

Thomas L. Beck

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lipid Bilayer ◽

Neutron Reflectometry ◽

Dynamics Simulations

We report on the permeation of free and macrocycle-bound avobenzone across a POPC lipid bilayer through combined neutron reflectometry experiments and molecular dynamics simulations.

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