J Mccammon

Simulation Studies of Acetylcholinesterase

Lead Institution

University of California, San Diego

Principal Investigator

J Mccammon

Project type

Capability Research

Development of new and improved molecular dynamics simulation techniques with focus on improving force fields for small molecule hydration and small molecule association in aqueous solution.

First Principles Multiscale Analysis of Biochemical Processes: Signal Transduction and Spectroscopic Analysis of Local Structure-Folding Relations in Membrane Proteins

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Capability Research

We propose computational work in two application areas: first principles simulation of posttranslation modification in signal transduction in eukaryote cells and the use of spectroscopic methods to…

(gc11-2002)Biomolecular Simulation of Base Excision Repair and Protein Signaling

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

T. Straatsma

Project type

Capability Research

Environmental factors including ionizing radiation contribute to continuous damage of cellular DNA, in addition to endogenous sources. The damage resulting from oxidative stress and ionizing…

Projects

Simulation Studies of Acetylcholinesterase

First Principles Multiscale Analysis of Biochemical Processes: Signal Transduction and Spectroscopic Analysis of Local Structure-Folding Relations in Membrane Proteins

(gc11-2002)Biomolecular Simulation of Base Excision Repair and Protein Signaling