Different effects of cholesterol on membrane permeation of arginine and tryptophan revealed by bias-exchange metadynamics simulations

Bias-Exchange Metadynamics Simulation of Membrane Permeation of 20 Amino Acids

(2018) Zanxia Cao et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Free Energy Calculations of Membrane Permeation: Challenges Due to Strong Headgroup–Solute Interactions

(2018) Nihit Pokhrel et al.   Journal of Chemical Theory and Computation

Cholesterol, Cytokines and Diseases

(2017) A. Saggini et al.   INTERNATIONAL JOURNAL OF IMMUNOPATHOLOGY AND PHARMACOLOGY

Sampling errors in free energy simulations of small molecules in lipid bilayers

(2016) Chris Neale et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Permeation of the three aromatic dipeptides through lipid bilayers: Experimental and computational study

(2016) Brent L. Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Antimicrobial Peptide Simulations and the Influence of Force Field on the Free Energy for Pore Formation in Lipid Bilayers

(2016) W. F. Drew Bennett et al.   Journal of Chemical Theory and Computation

Effect of Cholesterol on Cellular Uptake of Cancer Drugs Pirarubicin and Ellipticine

(2016) Lei Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermodynamics of cell-penetrating HIV1 TAT peptide insertion into PC/PS/CHOL model bilayers through transmembrane pores: the roles of cholesterol and anionic lipids

(2016) Yuan Hu et al.   Soft Matter

The role of tryptophans on the cellular uptake and membrane interaction of arginine-rich cell penetrating peptides

(2015) Marie-Lise Jobin et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

CPPsite 2.0: a repository of experimentally validated cell-penetrating peptides

(2015) Piyush Agrawal et al.   NUCLEIC ACIDS RESEARCH

The influence of cholesterol on interactions and dynamics of ibuprofen in a lipid bilayer

(2014) Aboozar Khajeh et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Effect of cholesterol on behavior of 5-fluorouracil (5-FU) in a DMPC lipid bilayer, a molecular dynamics study

(2014) Aboozar Khajeh et al.   BIOPHYSICAL CHEMISTRY

Cholesterol, sphingolipids, and glycolipids: What do we know about their role in raft-like membranes?

(2014) Tomasz Róg et al.   CHEMISTRY AND PHYSICS OF LIPIDS

Free Energy of Translocating an Arginine-Rich Cell-Penetrating Peptide across a Lipid Bilayer Suggests Pore Formation

(2013) Kun Huang et al.   BIOPHYSICAL JOURNAL

Arginine-rich Peptides: Methods of Translocation Through Biological Membranes

(2013) Shiroh Futaki et al.   CURRENT PHARMACEUTICAL DESIGN

Cell-penetrating peptides: 20 years later, where do we stand?

(2013) Chérine Bechara et al.   FEBS LETTERS

Accelerating Convergence in Molecular Dynamics Simulations of Solutes in Lipid Membranes by Conducting a Random Walk along the Bilayer Normal

(2013) Chris Neale et al.   Journal of Chemical Theory and Computation

Computational study of peptide permeation through membrane: searching for hidden slow variables

(2013) Alfredo E. Cardenas et al.   MOLECULAR PHYSICS

Cell-penetrating peptides: classes, origin, and current landscape

(2012) Francesca Milletti   DRUG DISCOVERY TODAY

Large Influence of Cholesterol on Solute Partitioning into Lipid Membranes

(2012) Christian L. Wennberg et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural Effects and Translocation of Doxorubicin in a DPPC/Chol Bilayer: The Role of Cholesterol

(2011) Tyrone J. Yacoub et al.   BIOPHYSICAL JOURNAL

Statistical Convergence of Equilibrium Properties in Simulations of Molecular Solutes Embedded in Lipid Bilayers

(2011) Chris Neale et al.   Journal of Chemical Theory and Computation

Different membrane behaviour and cellular uptake of three basic arginine-rich peptides

(2010) Astrid Walrant et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Cholesterol: where science and public health policy intersect

(2010) Amy M Brownawell et al.   NUTRITION REVIEWS

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

Thermodynamic Analysis of the Effect of Cholesterol on Dipalmitoylphosphatidylcholine Lipid Membranes

(2009) W. F. Drew Bennett et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effect of cholesterol on the structure of a phospholipid bilayer

(2009) F. de Meyer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Toroidal pores formed by antimicrobial peptides show significant disorder

(2008) Durba Sengupta et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Potential of Mean Force and pKaProfile Calculation for a Lipid Membrane-Exposed Arginine Side Chain

(2008) Libo Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B