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