George Mason University

 

  Research Coloquium in
  Computational Sciences


COLLOQUIA of the Computational Materials Science Center

FALL 2011

Coordinator: Estela Blaisten-Barojas


This series of colloquia is related to the research activities of the Computational Materials Science Center. Recent topics of interest in condensed matter, physics, and chemistry are presented weekly by speakers both internal and external to GMU. This activity is part of the Computational Materials and Chemical Sciences and Computational Physics components of the doctoral program in Computational Sciences and Informatics. Students interested in obtaining one credit for their attendance can register in CSI 898.

Seminars are held on Mondays at 4:30 PM in Room 301 of Research I, except as noted. Coffee and refreshments are served when funds are available. New visitors may find directions to reach our Fairfax campus.


September 12

The potentials and challenges of atomistic simulations

Chandler A. Becker

Metallurgy Division, Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD
(Abstract)

September 19

Mechanisms for the Decomposition and Dehydrogenation of Complex Hydrides: Insights from First-Principles Defect Calculations

Khang Hoang

Center for Computational Materials Science, Naval Research Laboratory, Washington, DC and Computational Materials Science Center, George Mason University, Fairfax, VA
(Abstract)

September 26

Atomistic and Coarse-Grained Simulations of DNA, Proteins and Protein-DNA Complexes

Garyk Papoian

Department of Chemistry and Biochemistry, Institute for Physical Science and Technology, University of Maryland, College Park, MD
(Abstract)

October 3

Predicting Structure and Reactivity at Metal Oxide Surfaces in Complex Environments

Anne Chaka

National Institute of Standards and Technology, Gaithersburg, MD
(Abstract)

October 10

No seminar - Columbus Day


October 17

Molecular dynamics simulations of Alzheimer's Abeta peptide coincubated with ibuprofen

Dmitri Klimov

School of Systems Biology, George Mason University, Fairfax, VA

(Abstract)

October 24

Use of transition matrix Monte Carlo simulation to study metastability and phase transitions in gas adsorption processes

Daniel W. Siderius

Theoretical Chemistry Group, National Institute of Standards and Technology, Gaithersburg, MD
(Abstract)

October 31

Exploring Novel Approaches in Rational Drug Design

Iwona E. Weidlich

Chemistry and Biochemistry Department, University of Maryland, Baltimore County and Chemical Biology Laboratory,Center for Cancer Research, National Cancer Institute, NIH, DHHS, Frederick, MD
(Abstract)

November 7

High Temperature and High Pressure Research with Diamond-Anvil Cell by Synchrotron Light Source

Jinfu Shu

Geophysical Laboratory Carnegie Institution of Washington, Washington DC
(Abstract)

November 28

Probabilistic Search Frameworks for Modeling Structures, Motions, and Assembly of Protein Molecules

Amarda Shehu

Department of Computer Science, George Mason University, Fairfax, VA
(Abstract)

December 5

A Roadmap for Systematic Data Representations in Cyberinfrastructure for Combustion

Donald Burgess

National Institute of Standards and Technology, Gaithersburg, MD
(Abstract)

Past schedules are also available.

Speakers
Chandler Becker
Khang Hoang
Garyk Papoian
Anne Chaka
Dimitri Klimov
Daniel Siderius
Iwona Weidlich
Jinfu Shu
Amarda Shehu
Donald Burgess