Brigitta Elsasser

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…

(gc3563)Molecular Computational Studies In Environmental Chemistry, Geochemistry, and Biogeochemistry

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Capability Research

Addressing the overwhelming environmental cleanup problems facing the Department of Energy?s nuclear production sites as well as other polluted sites in the nation is hampered by a lack of knowledge…

Insights into the RNase A mechanism

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Limited Scope

mRNA-polymers copied from DNA are degraded after transcription by cleavage of diphosphate bonds in the RNA backbone by Ribonuclease enzymes (RNase) as part of cell metabolism. In our study we employ…

Computational support to the program 'Ab Initio Molecular Dynamics Simulations of Solution species, Nanoparticles, and Geochemical Interfaces Under Extreme Conditions'.

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Exploratory Research

A grand challenge research need in geosciences is the predictions of the interaction of geochemical fluids containing solutes with minerals, nanoparticles, and colloids under extreme near surface…

The Mechanism of the Hammerhead Ribozyme RNA Cleavage Reaction: Determining Optimized Free Energy Reaction Paths from QM/MM Simulations

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Exploratory Research

Ribonucleic acids (RNA) play a central role in the transmission of genetic information. However, the identification of additional non-coding roles of RNA polymers continues to grow. An important…

Ab-initio simulations of the catalytic mechanism in protein kinases

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Capability Research

Protein kinase enzymes play an important role in controlling cellular signaling events by catalyzing a phosphorylation reaction in which the gamma-phosphate from an adsorbed ATP in the catalytic…

Projects

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

(gc3563)Molecular Computational Studies In Environmental Chemistry, Geochemistry, and Biogeochemistry

Insights into the RNase A mechanism

Computational support to the program 'Ab Initio Molecular Dynamics Simulations of Solution species, Nanoparticles, and Geochemical Interfaces Under Extreme Conditions'.

The Mechanism of the Hammerhead Ribozyme RNA Cleavage Reaction: Determining Optimized Free Energy Reaction Paths from QM/MM Simulations

Ab-initio simulations of the catalytic mechanism in protein kinases