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| Program |
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| 5:30 | Mixer in Sitterson Hall lobby |
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| 9:00 |
Welcome & Session I
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| Structure Prediction | |
| Michael Levitt (Stanford, Computational Structural
Biology): Computational Structural biology: from Protein Evolution to Topological Classifiers |
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| Robert Gdanitz (NC A&T, Physics): Prediction of Molecular Crystal Structures |
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| Brian Kuhlman (UNC Chapel Hill, Biochemistry &
Biophysics): Computer-based Design of Novel Protein Structures and Sequences |
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| Jie Liang (U Illinois, Chicago,
Bioengineering): Nonlinear Potential Derived from Alpha Shape and Chain Growth by Sequential Importance Sampling |
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12:15 |
Lunch & Posters |
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Session II |
| Exploring Conformational Spaces | |
| Werner Braun (UTMB Galveston, Human Biochemistry &
Genetics): Identifying Motifs and Molegos in Protein Familes and Superfamilies |
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| Klara Kedem (Ben Gurion, Computer Science): Shape Matching Algorithms for Proteins and Consensus Shapes of Protein Families |
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| Jean-Claude Latombe (Stanford, Computer Science): Probabilistic Roadmaps: A Tool for Computing Ensemble Properties of Molecular Motions |
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| Jan Hermans (UNC Chapel Hill, Biochemistry & Biophysics):
Does Packing of Proteins Obey a Boltzmann distribution, and What Does that Mean? |
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5:30 |
Mixer |
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| 9:00 |
Session III |
| Modeling and Experiments | |
| William Eaton (NIH, Chemical Physics): Single Molecule Fluorescence Studies of Protein Folding |
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| Lorena Beese (Duke, Biochemistry): Reaction Path of Protein Prenyltransferases at Atomic Resolution |
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| Leslie Kuhn (Michigan Stat, Biochemistry & Molecular
Biology): Modeling Protein Flexibility in Molecular Recognition |
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| Andrew Lee (UNC Chapel Hill, Pharmacy): Dissections of Protein Flexibility from Experimental and Theoretical Methods |
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| 12:15 |
Lunch & Posters |
| 2:00 |
Session IV |
| Simulation for Understanding | |
| Siewert-Jan Marrink (Groningen, Biochemistry): Computer Simulation of Lipid Self-assembly: from Micelles to Vesicles |
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| Nikolay Dokholyan (UNC Chapel Hill, Biochemistry & Biophysics): Understanding the Origin of Amyloidosis from Molecular Dynamics Simulations | |
| Weitao Yang (Duke, Chemistry): Simulation of Chemical Reactions in Enzyme with a DFT QM/MM Free Energy Method |
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| David and Jane Richardson (Duke; Biochemistry): What Proteins Don't Do |
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