Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

Lipid Bilayers ◽

Partition Coefficients ◽

Free Energies ◽

Solute Partitioning ◽

Faculty Opinions recommendation of Understanding the Hofmeister effect in interactions between chaotropic anions and lipid bilayers: molecular dynamics simulations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1014605.194151 ◽

2003 ◽

Author(s):

Bradley Smith

Keyword(s):

Molecular Dynamics ◽

Lipid Bilayers ◽

Hofmeister Effect ◽

Chaotropic Anions ◽

Evaluating Free Energies of Dimerization of Short Polyglutamine Peptides with Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2015.11.2161 ◽

2016 ◽

Vol 110 (3) ◽

pp. 400a

Author(s):

Riley J. Workman ◽

Jeffry D. Madura

Keyword(s):

Molecular Dynamics ◽

Free Energies ◽

Surfactant desorption and scission free energies for cylindrical and spherical micelles from umbrella-sampling molecular dynamics simulations

Journal of Colloid and Interface Science ◽

10.1016/j.jcis.2021.04.138 ◽

2021 ◽

Author(s):

Boyao Wen ◽

Bofeng Bai ◽

Ronald G. Larson

Keyword(s):

Molecular Dynamics ◽

Umbrella Sampling ◽

Free Energies ◽

Spherical Micelles ◽

Molecular Dynamics Simulations of Human Islet Amyloid Polypeptide (IAPP) Oligomers and their Interactions with Lipid Bilayers

Biophysical Journal ◽

10.1016/j.bpj.2010.12.1308 ◽

2011 ◽

Vol 100 (3) ◽

pp. 200a-201a ◽

Cited By ~ 2

Author(s):

Jun Zhao ◽

Xiang Yu ◽

Chao Zhao ◽

Qiuming Wang ◽

Jie Zheng

Keyword(s):

Molecular Dynamics ◽

Lipid Bilayers ◽

Islet Amyloid Polypeptide ◽

Human Islet ◽

Islet Amyloid ◽

Human Islet Amyloid Polypeptide ◽

Molecular Dynamics Simulations of Human Beta-Defensin Type 3 Crossing Different Lipid Bilayers

ACS Omega ◽

10.1021/acsomega.1c01803 ◽

2021 ◽

Author(s):

Rabeta Yeasmin ◽

Ann Brewer ◽

Lela R Fine ◽

Liqun Zhang

Keyword(s):

Molecular Dynamics ◽

Lipid Bilayers ◽

Dynamics Simulations ◽

Type 3

Molecular Dynamics Simulations of the Adenosine A2a Receptor in POPC and POPE Lipid Bilayers: Effects of Membrane on Protein Behavior

Journal of Chemical Information and Modeling ◽

10.1021/ci400463z ◽

2014 ◽

Vol 54 (2) ◽

pp. 573-581 ◽

Cited By ~ 27

Author(s):

Hui Wen Ng ◽

Charles A. Laughton ◽

Stephen W. Doughty

Keyword(s):

Molecular Dynamics ◽

Lipid Bilayers ◽

Adenosine A2a Receptor ◽

A2a Receptor ◽

Dynamics Simulations ◽

Adenosine A2a

Molecular dynamics simulations of rupture in lipid bilayers

Experimental Biology and Medicine ◽

10.1258/ebm.2009.009187 ◽

2010 ◽

Vol 235 (2) ◽

pp. 181-188 ◽

Cited By ~ 24

Author(s):

Michael D Tomasini ◽

Carlos Rinaldi ◽

M Silvina Tomassone

Keyword(s):

Molecular Dynamics ◽

Lipid Bilayers ◽

Determination of Membrane-Insertion Free Energies by Molecular Dynamics Simulations

Biophysical Journal ◽

10.1016/j.bpj.2012.01.021 ◽

2012 ◽

Vol 102 (4) ◽

pp. 795-801 ◽

Cited By ~ 39

Author(s):

James Gumbart ◽

Benoît Roux

Keyword(s):

Molecular Dynamics ◽

Membrane Insertion ◽

Free Energies ◽

Molecular Dynamics Simulations of Indolicidin Association with Model Lipid Bilayers

Biophysical Journal ◽

10.1529/biophysj.107.108050 ◽

2007 ◽

Vol 92 (12) ◽

pp. L100-L102 ◽

Cited By ~ 34

Author(s):

Jenny C.Y. Hsu ◽

Christopher M. Yip

Keyword(s):

Molecular Dynamics ◽

Lipid Bilayers ◽

Molecular dynamics simulations of carbon nanotube porins in lipid bilayers

Faraday Discussions ◽

10.1039/c8fd00011e ◽

2018 ◽

Vol 209 ◽

pp. 341-358 ◽

Cited By ~ 19

Author(s):

Martin Vögele ◽

Jürgen Köfinger ◽

Gerhard Hummer

Keyword(s):

Molecular Dynamics ◽

Carbon Nanotube ◽

Lipid Bilayers ◽

Lipid Membranes ◽

Carbon nanotube porins embedded in lipid membranes are studied by molecular dynamics simulations.