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he Supercomputing Institute provides grants for research scholarships for supercomputing research at the University of Minnesota. This year, the Supercomputing Institute is pleased to announce the appointment of six research scholars. Research scholars are research associates who work closely with Supercomputing Institute principal investigators.
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| Olivier Mouzin (front) works with Dr. Pascal Swider of the National Institute of Applied Science in Lyon, France in the Scientific Development and Visualization Laboratory at the Institute.
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Olivier Mouzin, from the National Institute of Applied Science in Lyon, France, is working with Professor Joan Bechtold of the Orthopaedic Surgery Department on a computational model of tissue differentiation in bone that incorporates mechanical and biological factors. The longevity of an orthopaedic implant depends on the integrity of the bone/implant interface. The time course of tissue differentiation surrounding an implant influences the integrity of this interface. The ability to computationally model and predict this differentiation of bone tissue and the bone/implant interface will be influential in focusing the next level of rational implant design refinement. This work is optimizing the accuracy and predictive power of computational models of adaptive tissue differentiation in bone, incorporating mechanical and biologic factors. The bone, implant, and surrounding gap in which the tissue differentes are analyzed using biphasic finite element modeling techniques. The role of biologic factors, and their interaction with the mechanical environment, is examined through cytokine and growth factor network feedback relationships. Experimental validation will be provided by data obtained through pressure sensors attached to the test implant in a coordinated experimental effort.
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| Yongho Kim outside the Chemistry Department in Smith Hall.
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Yongho Kim, from Kyung-Hee University, Korea, is working with Professor Donald Truhlar of the Chemistry Department on developing techniques for improved calculations on the rates of the kinds of chemical reactions that are important for gas-phase combustion. Special emphasis is being placed on methods that can be used to study reactions over a wide temperature range since it is often important for gaining a complete picture of combustion reactions and of the potential energy surfaces that govern them. Variational transition state theory with multidimensional semiclassical tunneling calculations has proven to be especially suitable for the prediction of chemical reaction rates at both low and high temperatures, and therefore, this type of dynamics calculation was chosen for further development. This project involves the improvement of practical techniques for applying the theory to various classes of transition states, including new methods based on multi-configuration molecular mechanics for interfacing reaction-path dynamics calculations with electronic structure theory, and applications to specific reactions.
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| Guido Kanschat works on data structures at the School of Mathematics.
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Guido Kanschat, from the University of Heidelberg, Germany, is working with Professor Mitchell Luskin of the Mathematics Department on the development of data structures for finite element research codes. The library that he is co-authoring aims at the fast evaluation of discretization methods including error estimates and adaptive grid generation. He is also working on adaptive methods for parameter estimatation for partial differential equations.
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| Gennadiy Poda and Govindan Subramanian, a research associate in Professor Ferguson's group work at the Visualization-Workstation Laboratory.
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| Thomas Ihle works in the Scientific Development and Visualization Laboratory at the Institute.
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Gennadiy Poda, from the University of Minnesota, is working with Professor David Ferguson on a computational analysis of Chemokine receptor structure and function‹an exploration to develop novel chemokine antagonists. This study is working toward an understanding of the structural properties of chemokine receptors as well as their potential connection to opioid receptor binding and activation. This family of G protein-coupled receptors (GPCRs) has been identified as necessary cofactors in promoting the fusion and ultimate infectivity of the human immunodefficiency virus (HIV) to host cells. These researchers are identifying commonalities in receptor structure, function, and ligand binding modes with the long term goal of designing potent antagonists to the chemokine family of receptors. To evaluate receptor structure similarities, sequence comparisons are performed on both chemokine and opioid receptors using both sequence alignments and three-dimensional superpositions. Chemokine ligand modeling and docking is performed to further isolate recognition elements common to the receptors. The docking mode(s) predicted will be compared with a recent model of peptide binding to the k-opioid receptor (UMSI 97/262). Finally, experimental ligand binding assays will be performed to evaluate predicted binding modes and commonalities in receptor structure and function.
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| Eli Kostadinova Stoykova works at Shepard Laboratory.
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Eli Kostadinova Stoykova, from the University of Sofia, Bulgaria, is working with Professor Uwe Kortshagen of the Mechanical Engineering Department on energy-resolved modeling of three-dimensional inductively coupled plasmas. Together, they are developing a predictive, kinetic plasma model. The model will address inductively coupled radiofrequency plasmas in three-dimensional geometry. The requirement of the inclusion of kinetic effects of plasma electrons will introduce a fourth dimension‹the electron energy. The code will address a steady-state plasma. It will couple, in a self-consistent scheme, the four-dimensional Boltzmann equation, the three-dimensional wave equation, and the three-dimensional Poisson equation. The code will be developed as parallel code using the message passing interface protocol.
Thomas Ihle, from the University of Minnesota, is working with Professor H. Ted Davis of the Chemical Engineering and Materials Science Department on Lattice Boltzmann methods for simulating self-assembling fluids and macromolecular aggregates. In self-assembling fluids, correlated mesoscopic structures exist even far from critical points. This structure leads to anomalous scaling behavior in the dynamic structure factor as well as anomalies in the shear viscosity and the attenuation and dispersion of sound. In flow, the deformation of these correlated domains gives rise to excess stresses that result in rheological behavior quite different from that of simple Newtonian fluids. Near phase boundaries, shear can lead to dynamical instabilities and new structures in these systems. This project is obtaining a better understanding of the dynamics of complex liquids and the dynamical behavior of polymers and membranes in solvent. An essential component of this research is developing and implementing new algorithms based on generalizations of the lattice-Boltzmann method for the numerical simulation of the equilibrium and non-equilibrium dynamics of these systems.
| Research Scholorships |
| Since 1995, forty-three research scholars have worked with twenty-nine University of Minnesota faculty investigators on supercomputing research projects. Research Scholarships are awarded in response to nominations and matching funds provided by a University of Minnesota faculty member. Persons interested in a Research Scholarship in 200001 should contact a Supercomputing Institute principal investigator in their field to discuss the possibility of nomination and cosponsorship. The deadline for nominations is January 15, 2000, so it is well advised for preliminary discussions to begin this fall.
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