School of Pharmacy
Program in Molecular and Cellular Biophysics
Computational Resource for Molecular Sciences and Bioinformatics
Molecular Dynamics Simulations of Chemical and Biological Systems
Symposium
March 10, 1999, Room 116, Beard Hall
Program
| 1:00 | Iosif Vaisman
Opening remarks |
| 1:05 | Thomas O'Connell (UNC School of Pharmacy)
The Random Coil State of Proteins: Comparison of Database Statistics and Molecular Simulations |
| 1:30 | Thomas Darden (National Institute of Environmental Health Sciences)
Role of Molecular Modeling in HIV-1 Reverse Transcriptase Structure-Function Studies |
| 1:55 | Mikhail Kiselev (Institute of Solutions Chemistry, Russian Academy
of Sciences)
Study of Solvophobic Interactions at Ambient and Supercritical Conditions by Computer Simulation |
| 2:20 | Lars Nyland (UNC Department of Computer Science)
Improving Performance in Molecular Dynamics Simulations |
| 2:45 | Cofee break |
| 3:05 | Yurii Puhovski (Institute of Solutions Chemistry, Russian Academy
of Sciences)
Influence of Variations of Intermolecular Potential Parameters on Results of MD Simulations |
| 3:30 | Alexander Tropsha (UNC School of Pharmacy)
Solvation and Binding Free Energy Simulations using a Modified Linear Response Approximation Method |
| 3:55 | Iosif Vaisman (UNC School of Pharmacy)
Statistical Geometry of Solvent Structure in MD Simulations |
| 4:20 | Yurii Vorobjev (UNC Department of Biochemistry and Biophysics)
Explicit Solvent/Implicit Solvent (ES/IS) method for calculating conformational free energy of biomolecules: Theory and applications |
| 4:45 | In-Chul Yeh (UNC Department of Chemistry)
Dielectric Constant of Water at High Electric Fields : Molecular Dynamics Study |
| 5:10 | General discussion |
| 5:30 | Informal reception |
For more information call Iosif Vaisman (966-7821). E-mail iosif_vaisman@unc.edu