DescriptionThis proposal is a request for supercomputer resources to carry out computations on five projects. The first project is to study the dynamics of a monoamine transporter in a novel single bilayer system. In this project we are investigating the resetting of the transporter through the movement of potassium ions. The second project is to calculate binding free energies for proposed antidepressant analogs that bind to serotonin. The third project is to investigate the aggregation properties of polyQ peptides. The fourth project is to study the electronic properties of diamond-like semiconductors using band structure methods. The fifth project is to apply quantum monte carlo methods to the study of water dimers and clusters.
OrganizationDuquesne University
DepartmentChemistry & Biochemistry
Sponsor Campus GridOSG-XSEDE
Principal Investigator
Jeffry D. Madura
Field Of ScienceMolecular and Structural Biosciences