Data

Capturing Phase Behavior of Ternary Lipid Mixtures with a Refined Martini Coarse-Grained Force Field
T. S. Carpenter, C. A. López, C. Neale, C. Montour, H. I. Ingólfsson, F. Di Natale, F. C. Lightstone, and S. Gnanakaran
Journal of Chemical Theory and Computation (2018) 14, 6050-6062.

Data

Computational Lipidomics of the Neuronal Plasma Membrane
Helgi I. Ingólfsson, Timothy S. Carpenter, Harsh Bhatia, Peer-Timo Bremer, Siewert J. Marrink, Felice C. Lightstone
Biophysical Journal (2017) 113(10).

Data

A Wrench in the Works of Human Acetylcholinesterase: Soman Induced Conformational Changes Revealed by Molecular Dynamics Simulations
Brian J. Bennion, Sebnem G. Essiz, Edmond Y. Lau, Jean-Luc Fattebert, Aiyana Emigh, Felice C. Lightstone
PLoS ONE  (2014) 10(4): e0121092.

Data - soman phosphonylation of human AChE, apo and soman-adducted NAMD topology files, PDB structure files, Figures 5 and 6 source data.  LLNL-WEB-667081

 

Adverse Drug Reaction Prediction Using Scores Produced by Large-Scale Drug-Protein Target Docking on High-Performance Computing Machines
Montiago X. LaBute, Xiaohua Zhang, Jason Lenderman, Brian J. Bennion, Sergio E. Wong, Felice C. Lightstone
PLoS ONE (2014) 9(9): e106298.

Data - drug-target protein docking scores, top-ranked drug docking poses.  LLNL-WEB-655656