List of works - Jeffery B Klauda

CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans

scientific article published on 28 December 2018

CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Phosphatidylethanolamine, Phosphatidylglycerol, and Ether Lipids

scientific article published on 23 February 2021

Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations.

scientific article published on 21 December 2017

Critical Sequence Hotspots for Binding of Novel Coronavirus to Angiotensin Converter Enzyme as Evaluated by Molecular Simulations

scientific article published on 28 October 2020

Developing and Testing of Lipid Force Fields with Applications to Modeling Cellular Membranes

scientific article published on 20 February 2019

Effect of Membrane Lipid Packing on Stable Binding of the ALPS Peptide

scientific article published on 29 January 2019

Examination of Mixtures Containing Sphingomyelin and Cholesterol by Molecular Dynamics Simulations.

scientific article published on 11 April 2017

Exploring dynamics and network analysis of spike glycoprotein of SARS-COV-2

scientific article published on 28 September 2020

How Do Ethanolamine Plasmalogens Contribute to Order and Structure of Neurological Membranes?

scientific article published on 22 January 2020

Isothermal Titration Calorimetry of Be2+ with Phosphatidylserine Models Guides All-Atom Force-Field Development for Lipid-Ion Interactions

scientific article published on 08 February 2019

Leaflet Asymmetry Modeling in the Lipid Composition of <i>Escherichia coli</i> Cytoplasmic Membranes

scientific article published in 2021

Membrane permeability of small molecules from unbiased molecular dynamics simulations

scientific article published on 01 September 2020

Microsecond-timescale simulations suggest 5-HT-mediated preactivation of the 5-HT3A serotonin receptor

scientific article published on 23 December 2019

Modeling Pseudomonas aeruginosa inner plasma membrane in planktonic and biofilm modes

scientific article published on 01 December 2018

Models for the Stratum Corneum Lipid Matrix: Effects of Ceramide Concentration, Ceramide Hydroxylation, and Free Fatty Acid Protonation

scientific article published on 11 December 2018

Molecular Dynamics Simulations of Ceramide and Ceramide-Phosphatidylcholine Bilayers

scientific article published on 10 October 2017

Molecular Simulations of Mixed Lipid Bilayers with Sphingomyelin, Glycerophospholipids, and Cholesterol

scientific article

Molecular Structure of the Long Periodicity Phase in the Stratum Corneum

scientific article published on 11 October 2019

Molecular dynamics simulations of ethanol permeation through single and double-lipid bilayers

scientific article published on 01 September 2020

Parameterization of the CHARMM All-Atom Force Field for Ether Lipids and Model Linear Ethers

scientific article published on 21 June 2018

Perspective: Computational modeling of accurate cellular membranes with molecular resolution

scientific article published on 01 December 2018

Preferred Binding Mechanism of Osh4's ALPS Motif, Insights From Molecular Dynamics

article

Probing the pH Effects on Sugar Binding to a Polysaccharide Lyase

scientific article published on 09 August 2019

Rapid, quantitative therapeutic screening for Alzheimer's enzymes enabled by optimal signal transduction with transistors

scientific article published on 11 March 2020

Reproducible Performance Improvements to Monolayer MoS2 Transistors through Exposed Material Forming Gas Annealing

scientific article published on 29 April 2019

Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion