The effect of hydronium ions on the structure of phospholipid membranes

Real Cost of Speed: The Effect of a Time-Saving Multiple-Time-Stepping Algorithm on the Accuracy of Molecular Dynamics Simulations

(2017) Sabine Reißer et al.   Journal of Chemical Theory and Computation

Kalata B1 and Kalata B2 Have a Surfactant-Like Activity in Phosphatidylethanolomine-Containing Lipid Membranes

(2017) Charles G. Cranfield et al.   LANGMUIR

Development of lysosome-mimicking vesicles to study the effect of abnormal accumulation of sphingosine on membrane properties

(2017) Ana C. Carreira et al.   Scientific Reports

Validating lipid force fields against experimental data: Progress, challenges and perspectives

(2016) David Poger et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Optimization of classical nonpolarizable force fields for OH− and H3O+

(2016) Douwe Jan Bonthuis et al.   JOURNAL OF CHEMICAL PHYSICS

Evidence of the Key Role of H3O+ in Phospholipid Membrane Morphology

(2016) Charles G. Cranfield et al.   LANGMUIR

Synthesis and biological evaluation of N-naphthoyl-phenylglyoxamide-based small molecular antimicrobial peptide mimics as novel antimicrobial agents and biofilm inhibitors

(2016) Shashidhar Nizalapur et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Anomalous Surface Diffusion of Protons on Lipid Membranes

(2014) Maarten G. Wolf et al.   BIOPHYSICAL JOURNAL

Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies

(2014) Katarzyna B. Koziara et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Specific Ions Modulate Diffusion Dynamics of Hydration Water on Lipid Membrane Surfaces

(2014) Jinsuk Song et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Acidic extracellular microenvironment and cancer

(2013) Yasumasa Kato et al.   Cancer Cell International

Charge Group Partitioning in Biomolecular Simulation

(2013) Stefan Canzar et al.   JOURNAL OF COMPUTATIONAL BIOLOGY

Lipid Bilayers: The Effect of Force Field on Ordering and Dynamics

(2012) David Poger et al.   Journal of Chemical Theory and Computation

Influence of Glass Scaffolds Macroporosity on the Bioactive Process

(2012) Joséphine Lacroix et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Aqueous Solutions at the Interface with Phospholipid Bilayers

(2011) Max L. Berkowitz et al.   ACCOUNTS OF CHEMICAL RESEARCH

Fluid phase lipid areas and bilayer thicknesses of commonly used phosphatidylcholines as a function of temperature

(2011) Norbert Kučerka et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

(2011) Nathan Schmid et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

(2011) Alpeshkumar K. Malde et al.   Journal of Chemical Theory and Computation

MDAnalysis: A toolkit for the analysis of molecular dynamics simulations

(2011) Naveen Michaud-Agrawal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the hydration of the phosphocholine headgroup in aqueous solution

(2010) Fabrizia Foglia et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of High Pressure on Fully Hydrated DPPC and POPC Bilayers

(2010) Rong Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Temperature Dependence of Lipid Membrane Permeability, its Quantized Nature, and the Influence of Anesthetics

(2009) Andreas Blicher et al.   BIOPHYSICAL JOURNAL

On the Validation of Molecular Dynamics Simulations of Saturated andcis-Monounsaturated Phosphatidylcholine Lipid Bilayers: A Comparison with Experiment

(2009) David Poger et al.   Journal of Chemical Theory and Computation

A new force field for simulating phosphatidylcholine bilayers

(2009) David Poger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Properties of Hydrated Excess Protons near Phospholipid Bilayers

(2009) Takefumi Yamashita et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

Water at the Surfaces of Aligned Phospholipid Multibilayer Model Membranes Probed with Ultrafast Vibrational Spectroscopy

(2008) Wei Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Seizure termination by acidosis depends on ASIC1a

(2008) Adam E Ziemann et al.   NATURE NEUROSCIENCE

Membrane lipids: where they are and how they behave

(2008) Gerrit van Meer et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY