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

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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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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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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Cannabinoid CB1 receptor recognition of endocannabinoids via the lipid bilayer: molecular dynamics simulations of CB1 transmembrane helix 6 and anandamide in a phospholipid bilayer

Journal of Computer-Aided Molecular Design ◽

10.1007/s10822-006-9068-9 ◽

2006 ◽

Vol 20 (7-8) ◽

pp. 495-509 ◽

Cited By ~ 20

Author(s):

Diane L. Lynch ◽

Patricia H. Reggio

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lipid Bilayer ◽

Transmembrane Helix ◽

Cb1 Receptor ◽

Phospholipid Bilayer ◽

Cannabinoid Cb1 Receptor ◽

Receptor Recognition ◽

Dynamics Simulations

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Distribution and favorable binding sites of pyrroloquinoline and its analogues in a lipid bilayer studied by molecular dynamics simulations

Biophysical Chemistry ◽

10.1016/j.bpc.2008.05.006 ◽

2008 ◽

Vol 136 (2-3) ◽

pp. 128-135 ◽

Cited By ~ 17

Author(s):

Alexander Kyrychenko ◽

Jacek Waluk

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lipid Bilayer ◽

Binding Sites ◽

Dynamics Simulations

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Molecular Dynamics Simulations of Pegylated Compounds in Dopc Lipid Bilayer

Biophysical Journal ◽

10.1016/j.bpj.2012.11.3660 ◽

2013 ◽

Vol 104 (2) ◽

pp. 663a

Author(s):

Francesca Stanzione ◽

Amadeu K. Sum

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lipid Bilayer ◽

Dynamics Simulations

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A Novel Analysis Technique For Determining Area Per Lipid And Electron Density Profiles From Large Lipid Bilayer Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2008.12.111 ◽

2009 ◽

Vol 96 (3) ◽

pp. 42a

Author(s):

Anthony R. Braun

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Lipid Bilayer ◽

Electron Density ◽

Density Profiles ◽

Analysis Technique ◽

Area Per Lipid ◽

Electron Density Profiles ◽

Dynamics Simulations

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