Roza Wojcik

Platform for Large-Scale Determination of Protein-Ligand Binding

Lead Institution

North Carolina State University

Principal Investigator

Erin Baker

Noncovalent protein-ligand interactions play a major role in many biological processes including signal transduction, enzymatic catalysis and immune response and determining those interactions is…

High-Throughput Multidimensional Bioseparations for Next-Generation Proteomics

Lead Institution

Brigham Young University

Principal Investigator

Ryan Kelly

Mass spectrometry (MS)-based analysis of complex biological samples is essential for biological research including the study of microbiomes. The quality of the analysis is determined not only by the…

Development and testing of efficient off-loading strategies for many-body electronic structure methods: implementations of efficient decomposition techniques for two-electron integrals

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

We propose to modernize the NWChem suite of computational chemistry codes towards effective utilization of the emergent hybrid parallel computer systems based on the Intel Many Integrated Core…

Statistical Methodology for Characterization of Macromolecular Similarity

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

John Cort

As with any drug, approval of generic versions of macromolecular drugs requires rigorous evaluation of therapeutic equivalence to the reference drug in order to assure similar efficacy and safety…

Molecular modeling of nanoscale and sub-nanoscale processes relevant to subcellular, intercellular and extracellular strategic science areas electronic structure methods in NWChem

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

We propose to use the array of quantum mechanical methods and integrated modeling framework in NWChem to elucidate the molecular scale (nanoscale and sub-nanoscale) processes like structure, bonding…

Development and Implementation of Online Separation Techniques Coupled to Native Mass Spectrometry for Characterization of Endogenous Proteins Extracted from Biological Matrices

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Mowei Zhou

Recent developments of state-of-the-art mass spectrometry (MS) instrumentation at EMSL, including the 21T Fourier Transform Ion Cyclotron Resonance (FTICR) MS, have enabled high resolution and high…

Development of a functional proteomics workflow for characterization of glycoproteins

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Mowei Zhou

Glycosylation is a diverse family of post-translational modification (PTM) that affects protein structure/function but is not directly encoded in the genome, and represents significant challenge for…

EMSL Science Overview

Roza Wojcik

Projects

Platform for Large-Scale Determination of Protein-Ligand Binding

High-Throughput Multidimensional Bioseparations for Next-Generation Proteomics

Development and testing of efficient off-loading strategies for many-body electronic structure methods: implementations of efficient decomposition techniques for two-electron integrals

Statistical Methodology for Characterization of Macromolecular Similarity

Molecular modeling of nanoscale and sub-nanoscale processes relevant to subcellular, intercellular and extracellular strategic science areas electronic structure methods in NWChem

Development and Implementation of Online Separation Techniques Coupled to Native Mass Spectrometry for Characterization of Endogenous Proteins Extracted from Biological Matrices

Development of a functional proteomics workflow for characterization of glycoproteins