Workshop Program
| Wednesday, May 17, 2017 | ||
| afternoon | Arrival in Cincinnati | |
| Thursday, May 18, 2017 | ||
| 8:00 - 8:45 am | Registration and Check-in | |
| 8:45-9:00 am | Welcome notes by Anna Gudmundsdottir, Department Head, Department of Chemistry | |
| Morning Session I: Cellular environments and interaction networks (Session Chair: U.H.E. Hansmann) | ||
| 9:00-10:00 am | Ivet Bahar (Keynote Talk) | |
| Dynamics of Dopamine Transport: Molecular-to-Cellular Simulations | ||
| 10:00 - 10:30 am | Xiaochuan Zhao (CBSB2017 Outstanding Young Researcher Award Talk) | |
| Multiscale Modeling of Membrane Proteins in a Heterogeneous Environment | ||
| 10:30-11:00 am | Break | |
| Morning Session II: Cellular environments and interaction networks (Session Chair: Ivet Bahar) | ||
| 11:00-11:30 am | Angel E. Garcia (Invited Talk) | |
| Molecular Simulations of Cosolvent effects on Protein and RNA Stability | ||
| 11:30 am -12:00 pm | Chen Li CBSB2017 (Outstanding Young Researcher Award Talk) | |
| Reweighting the apo to the holo ensemble | ||
| 12:00 - 2:00 pm | Lunch | |
| Afternoon Session I: Computational approaches in molecular and cellular biology (Session Chair: Angel Garcia) | ||
| 2:00 - 2:30 pm | Stephan C. Schürer (Invited Talk) | |
| Novel therapeutic combinations and targeted poly-pharmacology in Glioblastoma | ||
| 2:30 - 3:00 pm | Avi Ma'ayan (Invited Talk) | |
| Global Analysis and Visualization of Thousands of Expression Signatures for Drug and Target Discovery | ||
| 3:00-3:20 pm | Marcus Thomas | |
| Using Bayesian Optimization to Learn Parameters of Molecular Self-Assembly | ||
| 3:20-4:00 pm | Break | |
| Afternoon Session II: Computational approaches in molecular and cellular biology (Session Chair: Stephan C. Schürer) | ||
| 4:00-4:30 pm | Karissa Sanbonmatsu (Invited Talk) | |
| Towards automated fitting of high resolution cryo-EM data | ||
| 4:30-5:00 pm | Arghya Chakravorty (CBSB2017 Outstanding Young Researcher Award Talk) | |
| Modeling Electrostatic Potential around Proteins: Role of Bound Ions and Implications for Zeta-Potential | ||
| 5:00-5:20 pm | David Minh | |
| Protein-Ligand Binding Free Energy Calculations between T4 Lysozyme at 141 Small Molecules based on Multiple Rigid Receptor Conformations | ||
| 5:20-5:40 pm | Gia Maisuradze | |
| Protein misfolding and neurodegenerative diseases | ||
| 5:40-6:00 pm | Zhe Jia | |
| A simulation study of integrin alpha-2 I domain activation | ||
| 6:00-7:30 pm | Poster Session (Best Poster Awards to: Nathan Bernhardt, Samuel Bowerman, Sarah Leininger, and Daniel Nissley) | |
| 7:30 - 9:00 pm | Conference Dinner | |
| Friday, May 19, 2017 | ||
| Morning Session I: Protein folding and aggregation (Session Chair: George Stan) | ||
| 9:00-10:00 am | Teresa Head-Gordon (Keynote Talk) | |
| Computational Methods and Models for Intrinsically Disordered Peptides | ||
| 10:00-10:30 am | Adolfo Poma (CBSB2017 Outstanding Young Researcher Award Talk) | |
| GoMARTINI: Studying Conformational transition in proteins with the Martini force-field | ||
| 10:30-11:00 am | Break | |
| Morning Session II: Protein folding and aggregation (Session Chair: Teresa Head-Gordon) | ||
| 11:00-11:30 am | Edward P. O'Brien (Invited Talk) | |
| Non-equilibrium physics in nascent protein structure and function | ||
| 11:30-12:00 pm | Toshiko Ichiye | |
| Extreme Biophysics: Proteins and the Intracellular Environment | ||
| 12:00 - 2:00 pm | Lunch | |
| Afternoon Session I: Multi-protein complexes and data mining (Session Chair: Toshiko Ichiye) | ||
| 2:00-2:30 pm | Oliver Lichtarge (Invited Talk) | |
| Towards Clinical Applications of AI and Evolutionary Theory | ||
| 2:30-3:00 pm | Tina Percia (CBSB2017 Outstanding Young Researcher Award Talk) | |
| Mutational perturbation of a fundamental biological switch | ||
| 3:00-3:20 pm | Daisuke Kihara | |
| Computational modeling of flexible protein-protein and protein-drug and interactions | ||
| 3:20-4:00 pm | Break | |
| Afternoon Session II: Multi-protein complexes and data mining (Session Chair: Oliver Lichtarge) | ||
| 4:00-4:30 pm | Andrzej Kloczkowski (Invited Talk) | |
| Computational Identification and Screening for Deleterious Mutants | ||
| 4:30-4:50 pm | Jason Harris | |
| ScrubChem: Cleaning of PubChem Bioassay Data to Create Diverse and Massive Bioactivity Datasets for Use in Modeling Applications | ||
| 4:50-5:10 pm | Michael Gribskov | |
| Graph theoretic approaches to RNA topology comparison | ||
| 5:10-5:30 pm | Jun Yi | |
| Crystallographic Characterization of the Nitric Oxide and the C-Nitroso Derivatives of R-State Human Hemoglobin | ||
| 5:30-6:30 pm | Panel Discussion (Eshel Faraggi) | |
| Saturday, May 20, 2017 | ||
| Morning Session I: Models, algorithms and computers (Session Chair: Ruxandra Dima) | ||
| 9:00-9:30 am | Anton Feenstra (Invited Talk) | |
| Seeing the Trees through the Forest: Sequence-based Homo- and Heteromeric Protein-protein Interaction sites prediction using Random Forest | ||
| 9:30-10:00 am | Yiqin Gao (Invited Talk) | |
| DNA methylation landscape and modelling of 3D chromatin structure | ||
| 10:00-10:30 am | Harinder Singh (Invited Talk) | |
| Binary cell fate choices as violations of symmetry in biological systems ` | ||
| 10:30-11:00 am | Break | |
| Morning Session II: Models, algorithms and computers (Session Chair: Jarek Meller) | ||
| 11:00 -11:30 am | Raphael Kopan (Invited Talk) | |
| How can a hypomorphic and a hypermorphic mutation in Notch cause the same cancer? | ||
| 11:30 am - 12:30 pm | Bernard Brooks (Keynote Talk) | |
| Exploring reaction mechanism and folding pathways using the Action-CSA method | ||
| 12:30 -12:35pm | Parting words | |
| Conference ends | ||