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Edoardo Apra

Institution
Environmental Molecular Sciences Laboratory

Projects

Benchmark studies of non-covalent stacking interactions

Lead Institution
Environmental Molecular Sciences Laboratory
Principal Investigator
Edoardo Apra
We propose to study non-covalent interactions resulting from the stacking between aromatic rings. These types of interactions control the structure of DNA and RNA fragments, they play a role in…

Electronic structure study of platinum clusters

Lead Institution
CNR - Consiglio Nazionale delle Ricerche
Principal Investigator
Alessandro Fortunelli
Project type
Exploratory Research
Edo Apra has been invited as a visiting scientist within the Molecular Modeling Laboratory at the Institute for the Physical-Chemical Processes (IPCF) of the Italian National Research Council (CNR)…

Benchmark studies of non-covalent stacking interactions

Lead Institution
Environmental Molecular Sciences Laboratory
Principal Investigator
Edoardo Apra
Non-covalent interactions have manifested their importance as the dominant types of interactions that control supramolecular chemistry with applications in molecular self-assembly, folding, molecular…

Biology in Space and Time (BioSaT) Research Campaign

Lead Institution
Environmental Molecular Sciences Laboratory
Principal Investigator
Scott Baker
Significant research effort is currently aimed at developing cost effective plant biomass deconstruction for biofuel production. Moreover, the recalcitrance of plant cell walls to rapid degradation…

Atomistic simulations of the nitrogen fixation by Mo-dependent nitrogenase

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Simone Raugei
Project type
Large-Scale EMSL Research
We propose to use EMSL supercomputing resources to gain a molecular level understanding of how substrate binding, electron, and proton delivery are controlled by the nitrogenase metalloenzyme to…

Bio-Inspired Homogeneous Catalysts for Energy Storage and Production

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Molly O'Hagan
Project type
Large-Scale EMSL Research
This proposal is in response to the Energy Materials and Processes Science Theme proposal call requesting resources to support three research programs at PNNL: the DOE Basic Energy Sciences &quot…

Benchmark studies of non-covalent interactions

Lead Institution
Environmental Molecular Sciences Laboratory
Principal Investigator
Edoardo Apra
Non-covalent interactions have manifested their importance as the dominant types of interactions that control supramolecular chemistry with applications in molecular self-assembly, folding, molecular…

Biology in Space and Time (BioSaT) Research Campaign

Lead Institution
Environmental Molecular Sciences Laboratory
Principal Investigator
Scott Baker
Significant research effort is currently aimed at developing cost effective plant biomass deconstruction for biofuel production. Moreover, the recalcitrance of plant cell walls to rapid degradation…

Ab initio calculations of oxide deposition on 3,5 semiconductors

Lead Institution
University of California, San Diego
Principal Investigator
Jonathan Sexton
Project type
Exploratory Research
We propose to use pseudopotential plane wave methods as implemented in NWChem to study the properties of oxide deposition on GaAs and InAs semiconductors. NWChem calculations will be used to optimize…

Quantum Calculations on Ion Channels, Especially Voltage Gated Channels

Lead Institution
City College of New York
Principal Investigator
Michael Green
Project type
Large-Scale EMSL Research
The properties of ion channel proteins, found in essentially all organisms, will be computed using quantum calculations. The principal techniques include optimization at Hartree-Fock level …

Benchmark studies of non-covalent stacking interactions

Lead Institution
Environmental Molecular Sciences Laboratory
Principal Investigator
Edoardo Apra
We propose to study non-covalent interactions resulting from the stacking between aromatic rings. These types of interactions control the structure of DNA and RNA fragments, they play a role in…