| Saturday, June 2, 2012 |
| afternoon | Arrival in Knoxville |
| 7:00 pm | Informal gathering at Cocoa Moon (19 Market Square) |
|
| Sunday, June 3, 2012 |
| 8:30-8:55 am | Registration |
|
| 8:55-9:00 am | Welcome |
|
| 9:00-10:00 am | Ron Levy (Keynote) |
| | Exploring Landscapes for Protein Folding and Binding Using Replica Exchange Dynamics, Kinetic Networks and Markov State Models |
|
| 10:00-10:30 am | Break |
|
| 10:30-11:00 am | Phanourios Tamamis (CBSB12 Outstanding Young Researcher talk) |
| |
Development of Regulatory Compounds for the Complement System by MD Simulations and Experiments |
|
| 11:00-11:20 am | Nicholas Bodmer |
| |
Molecular Investigations into the Mechanics of a Muscle Anchoring Complex |
|
| 11:20-11:40 pm | Gia Maisuradze |
| |
Protein folding by coarse-grained molecular dynamics |
|
| 11:40-12:10 pm | Panel Discussion |
|
| 12:10-2:00 pm | Lunch |
|
| 2:00-2:30 pm | Jens Meiler (Invited Talk) |
| | A Computational Platform for Protein Structure Determination Integrating Limited Experimental Data |
|
| 2:30-3:00 pm | Julie Mitchell (Invited Talk) |
| | Knowledge-Based Structural Approaches for Predicting Hot Spots of Protein Binding and Allostery |
|
| 3:00-3:30 pm | Ewa Golas (CBSB12 Outstanding Young Researcher talk)
|
| |
Molecular Dynamics of the Hsp70 Chaperone in response to nucleotide and substrate: a coarse-grained perspective |
|
| 3:30-4:00 pm | Break |
|
| 4:00-4:30 pm | Xiaolin Cheng (Invited Talk) |
| | Simulating the transport of a cellulose chain through the cellulase catalytic tunnel |
|
| 4:30-4:50 pm | Jun Fan |
| |
Molecular dynamics simulation and coarse-graining study on cofilin remodeling actin filaments |
|
| 4:50-5:10 pm | Amit Roy |
| |
Long-distance correlations of rhinovirus capsid dynamics contribute to uncoating and antiviral activity |
|
| 5:10-5:40 pm | Panel Discussion |
|
| 5:40-6:00 pm | Break |
|
| 6:00-7:30 pm | Poster Session |
|
| Monday, June 4, 2012 |
|
| 9:00-9:30 am | Celeste Sagui (Invited Talk) |
| | Free energy landscapes of polyproline and polyglutamine peptides |
|
| 9:30-10:00 am | Garrett Goh (CBSB12 Outstanding Young Researcher talk)
|
| |
pH-coupled simulations of RNA in explicit solvent |
|
| 10:00-10:30 am | Break |
|
| 10:30-11:00 am | Arjan van der Vaart (Invited Talk) |
| | Enhanced sampling simulations of DNA and protein-DNA complexes |
|
| 11:00-11:20 am | Jeff Wereszczynski |
| |
The calculation of free energies over vast length scales through conventional, enhanced sampling, and free energy molecular dynamics simulations |
|
| 11:20-11:40 am | Sigurdur Jonsson |
| |
Distinct phases of free alpha-synuclein - a flat-histogram Monte Carlo study |
|
| 11:40-12:10 pm | Panel Discussion |
|
| 12:10-2:00 pm | Lunch |
|
| 2:00-3:00 pm | Gregory Voth (Keynote) |
| | Theory and Simulation of Biomolecular Systems: Surmounting the Challenge of Bridging the Scales |
|
| 3:00-3:30 pm | Chunli Yan (CBSB12 Outstanding Young Researcher talk)
|
| |
Coupling of DNA binding and architectural remodeling drives the function of Human RPA |
|
| 3:30-4:00 pm | Break |
|
| 4:00-4:30 pm | Sandor Vajda (Invited Talk) |
| | High throughput identification and druggability analysis of protein binding sites |
|
| 4:30-4:50 pm | Jodian Brown |
| |
Using Molecular Dynamics to Understand theMolecular Mechanisms Underlying the Application ofCombination Therapies to Inhibit Hepatitis C VirusPolymerase |
|
| 4:50-5:10 pm | Igor Drobnak |
| |
Modeling Autotransporter Secretion |
|
| 5:10-5:40 pm | Panel Discussion |
|
| 5:40-6:00 pm | Break |
|
| 6:00-8:00 pm | Dinner |
|
| Tuesday, June 5, 2012 |
|
| 9:00-9:30 am | Jana Shen (Invited Talk) |
| | Recent development and application of continuous constant pH molecular dynamics |
|
| 9:30-10:00 am | Virginia Burger (CBSB12 Outstanding Young Researcher talk)
|
| |
Characterizing Pathways between Metastable States of Intrinsically Disordered Proteins |
|
| 10:00-10:30 am | Break |
|
| 10:30-11:00 am | Collin Stultz (Invited Talk) |
| | Modeling disordered states of Proteins: Are structural models of the unfolded state correct? |
|
| 11:00-11:20 am | Stephanie DeLuca |
| |
ROSETTAEPR: An Integrated Tool for Protein Structure Determination from Sparse EPR Data |
|
| 11:20-11:40 am | Reza Salari |
| |
Direct Observations of Shifts in the β-Sheet Register of a Protein-Peptide Complex Using Explicit Solvent Simulations |
|
| 11:40-12:00 pm | Break |
|
| 12:00-12:30 pm | Jerome Baudry (Invited Talk) |
| | From Computational Docking to Exploration of Biochemical Pathways |
|
| 12:30-1:15 pm | John Straub (Invited Talk) |
| | Role of hydration and confinement in protein folding and aggregation |
|
| 1:15-1:30 pm | Concluding Remarks |
|
| | Conference ends |
|
