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Dayle Smith

Institution
Intel Corporation

Projects

Oxide Surface Structure and Acidity

Lead Institution
Brigham Young University
Principal Investigator
Barry Bickmore
Project type
Large-Scale EMSL Research
If we are to understand interfacial geochemical reactions on a molecular scale and apply the insights we gain to field-scale modeling, we must find ways to integrate the results of molecular-scale…

(EMSL34)Parameter Development and Initial MD Simulation of Flavocytochrome Ifc3

Lead Institution
Environmental Molecular Sciences Laboratory
Principal Investigator
Erich Vorpagel
Project type
Capability Research
As part of the DOE Office of Science Program Notice 01-21 for Advanced Modeling and Simulation of Biological Systems, we have received funding for development of new modeling capabilities for the…

Advances in Understanding Electron Transfer Kinetics at Environmental Interfaces

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Kevin Rosso
Project type
Large-Scale EMSL Research
This EMSL user proposal requests a continuation of EMSL access for a BER funded Environmental Molecular Sciences Institute (EMSI) project led by Dr. Rosso at PNNL. This project constitutes the PNNL…

Electronic Transfer Calculations for the Hemes of Flavocytochrome c3

Lead Institution
Intel Corporation
Principal Investigator
Dayle Smith
Project type
Exploratory Research
As part of the DOE Office of Science Program Notice 01-21 for Advanced Modeling and Simulation of Biological Systems, we have received funding for development of new large-scale electron transfer…

Advanced Biomolecular Simulations - Development and Applications

Lead Institution
Oak Ridge National Laboratory
Principal Investigator
T. Straatsma
Project type
Capability Research
This project focuses on two important components of biomolecular modeling and simulation: i) the development of novel molecular modeling capabilities and their efficient parallel implementations, and…

Electron and Proton Transfer Reactions in Photobiological H2 Production

Lead Institution
Universidade Federal de Pernambuco
Principal Investigator
Thereza Soares Da Silva
Project type
Capability Research
The biological photoproduction of hydrogen by microbial photosynthetic organism requires light as the energy source, an electron-donating substrate, and a catalyst that combines electrons and protons…

Dynamic Imaging of Structurally Heterogeneous Protein Complexes

Lead Institution
Western University of Health Sciences
Principal Investigator
Thomas Squier
Project type
Large-Scale EMSL Research
Our long-term goal is to identify biological design principles that will enable synthetic biology approaches for bioenergy applications. We hypothesize that the targeted engineering of selected…

Thrust Area #2: Molecular modeling of electron transfer in Fe(III) oxides

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Kevin Rosso
Project type
Grand Challenge
Molecular modeling and simulation studies in combination with electron transfer theory calculations will be carried out to characterize the cytochrome mediated electron transfer process across the…