Molecular dynamics simulations informed by membrane lipidomics reveal the structure–interaction relationship of polymyxins with the lipid A-based outer membrane of Acinetobacter baumannii

Lipopolysaccharide Simulations Are Sensitive to Phosphate Charge and Ion Parameterization

(2020) Amy Rice et al.   Journal of Chemical Theory and Computation

Acinetobacter baumannii : Polymyxins Bind to the Cell Surface of Unculturable Acinetobacter baumannii and Cause Unique Dependent Resistance (Adv. Sci. 15/2020)

(2020) Yan Zhu et al.   Advanced Science

Outer membrane interaction kinetics of new polymyxin B analogs in Gram-negative bacilli

(2019) Noushin Akhoundsadegh et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Polymyxin B Loosens Lipopolysaccharide Bilayer but Stiffens Phospholipid Bilayer

(2019) Lei Fu et al.   BIOPHYSICAL JOURNAL

Selective Interaction of Colistin with Lipid Model Membranes

(2018) Fernando G. Dupuy et al.   BIOPHYSICAL JOURNAL

Resistance to polymyxins in Gram-negative organisms

(2017) Katy Jeannot et al.   INTERNATIONAL JOURNAL OF ANTIMICROBIAL AGENTS

Polymyxin Binding to the Bacterial Outer Membrane Reveals Cation Displacement and Increasing Membrane Curvature in Susceptible but Not in Resistant Lipopolysaccharide Chemotypes

(2017) Denys E. S. Santos et al.   Journal of Chemical Information and Modeling

Molecular mechanisms of polymyxin resistance: knowns and unknowns

(2016) Sophie Baron et al.   INTERNATIONAL JOURNAL OF ANTIMICROBIAL AGENTS

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

Quantitation of Polymyxin–Lipopolysaccharide Interactions Using an Image-Based Fluorescent Probe

(2016) Mitchell P. McInerney et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Thermodynamics of Micelle Formation and Membrane Fusion Modulate Antimicrobial Lipopeptide Activity

(2015) Dejun Lin et al.   BIOPHYSICAL JOURNAL

Framework for optimisation of the clinical use of colistin and polymyxin B: the Prato polymyxin consensus

(2015) Roger L Nation et al.   LANCET INFECTIOUS DISEASES

Interaction of the Antimicrobial Peptide Polymyxin B1 with Both Membranes of E. coli: A Molecular Dynamics Study

(2015) Nils A. Berglund et al.   PLoS Computational Biology

Teaching ‘Old’ Polymyxins New Tricks: New-Generation Lipopeptides Targeting Gram-Negative ‘Superbugs’

(2014) Tony Velkov et al.   ACS Chemical Biology

Thermodynamics of Antimicrobial Lipopeptide Binding to Membranes: Origins of Affinity and Selectivity

(2014) Dejun Lin et al.   BIOPHYSICAL JOURNAL

Effect of arginine-rich cell penetrating peptides on membrane pore formation and life-times: a molecular simulation study

(2014) Delin Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Kun Huang et al.   BIOPHYSICAL JOURNAL

Biophysical characterization of polymyxin b interaction with LPS aggregates and membrane model systems

(2012) Marco M. Domingues et al.   BIOPOLYMERS

The Effect of Temperature, Cations, and Number of Acyl Chains on the Lamellar to Non-Lamellar Transition in Lipid-A Membranes: A Microscopic View

(2012) Frederico J. S. Pontes et al.   Journal of Chemical Theory and Computation

SwissParam: A fast force field generation tool for small organic molecules

(2011) Vincent Zoete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates

(2010) Jochen S. Hub et al.   Journal of Chemical Theory and Computation

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Alternative Mechanisms for the Interaction of the Cell-Penetrating Peptides Penetratin and the TAT Peptide with Lipid Bilayers

(2009) Semen Yesylevskyy et al.   BIOPHYSICAL JOURNAL

Interactions of Lipopolysaccharide and Polymyxin Studied by NMR Spectroscopy

(2009) Jiri Mares et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Structure−Activity Relationships of Polymyxin Antibiotics

(2009) Tony Velkov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular simulations elucidate the substrate translocation pathway in a glutamate transporter

(2009) Yan Gu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Thermodynamics of Peptide Insertion and Aggregation in a Lipid Bilayer

(2008) Arneh Babakhani et al.   JOURNAL OF PHYSICAL CHEMISTRY B