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Schrödinger at Fall 2010 ACS National Meeting & Exposition, Boston, MA, August 22-26, 2010 - Agenda
[+-] Day 1
| Seminar Topics and Presenters |
Time |
Probing the a-helical structural stability of stapled p53 peptides: Molecular dynamics simulations and analysis
Mr. Zuojun Guo, Prof. Udayan Mohanty, Dr. Justin Noehre, Dr. Tomi Sawyer, Dr. Woody Sherman, Dr. Goran Krilov
Room 156B |
8:30 am |
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Discovery and optimization of benzylphenoxyethyluracil to yield non-nucleoside inhibitors of HIV-1 reverse transcriptase using virtual screening and free-energy calculations
Dr. Vinay V Thakur PhD, Dr. Robert A Domaoal PhD, Dr. Sara E Nichols PhD, Prof. Karen S Anderson, Prof. William L Jorgensen
Room 253A/B |
12:10 pm |
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Water in protein binding sites: Consequences for ligand optimization
Dr. Julien Michel, Dr. Julian Tirado-Rives, James Luccarelli, Prof. William L Jorgensen
Room 154 |
1:35 pm |
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Role of solvent in protein-ligand binding
Robert Abel PhD, Noeris Salam PhD, Thijs Beuming PhD, Woody Sherman PhD, Ramy Farid PhD
Room 154 |
3:30 pm |
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Linear interaction energy method for the prediction of protein stability changes upon mutation
Lauren Wickstrom PhD, Emilio Gallicchio PhD, Ronald Levy PhD
Room 156B |
4:15 pm |
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Methodological advancements to improve the accuracy of induced-fit docking
Zhiyong Zhou, Ramy Farid, Woody Sherman
Room 157B |
4:45 pm |
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Poster - 7-Hydroxy-benzopyran-4-one derivatives: Discovery and structure-activity relationships of PPAR a and -g (PPARa and g) dual agonists
Mr. Navnath Gavande MS, Ms. Azadeh Matin, Ms. Moon S Kim, Dr. Noeris K Salam PhD, Prof. Jane R Hanrahan PhD, Dr. Rebecca H Roubin PhD, Prof. David E Hibbs PhD
Hall C |
7:00 pm |
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[+-] Day 2
| Seminar Topics and Presenters |
Time |
Tautomerization approach for drug-like molecules
Dr. John C. Shelley PhD, Arron P. Sullivan, David Calkins, Dr. Jeremy R. Greenwood PhD
Room 157C |
9:30 am |
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Novel inhibitors of fibroblast growth factor receptor 1 kinase: Lead optimization of thienopyrimidinones by structure-based design
Dr. Anil R Ekkati, Dr. Krishna P Ravindranathan, Dr. Valsan Mandiyan, Dr. Jae H Bae, Prof. Joseph Schlessinger, Prof. William L Jorgensen
Room 203 |
2:40 pm |
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Desolvation/resolvation: A revolving door that controls the rates of association/dissociation of protein-ligand complexes? Analysis of PCSK9-EGF-A binding kinetics using WaterMap
Dr. Robert A. Pearlstein Ph.D., Dr. Qi-Ying Hu Ph.D., Dr. Jing Zhou Ph.D., Dr. David Yowe Ph.D., Dr. Julian Levell Ph.D., Bethany Dale, Virendar Kaushik, Dr. Doug Daniels Ph.D., Susan Hanrahan, Dr. Woody Sherman Ph.D., Dr. Robert Abel Ph.D.
Room 154 |
4:30 pm |
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Poster - Monte Carlo statistical analysis of the uncertainty of enrichment metrics for ensemble docking
Ivan Tubert-Brohman
Hall C |
8:00 pm |
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Poster - SAR and the role of active-site waters in blood coagulating serine proteases: A thermodynamic analysis of ligand-protein binding
Dr. Noeris K Salam, Dr. Woody Sherman, Dr. Robert Abel
Hall C |
8:00 pm |
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[+-] Day 3
| Seminar Topics and Presenters |
Time |
WaterMap: A new approach to mapping water structure, energetics, and free energies of displacement by ligands in protein active sites
Richard A. Friesner
Room 156C |
8:30 am |
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Predicting relative binding affinities in the CSAR Scoring Challenge
Prof. Matthew P Jacobson, Dr. Chakrapani Kalyanaraman
Room 157B |
8:30 am |
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QM/MM simulations of organic and enzymatic reactions
Prof. William L Jorgensen
Room 156C |
9:00 am |
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Accurate pose prediction and improved structure-based virtual screening for fragments
Woody Sherman
Room 157B |
2:00 pm |
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Herman Skolnik Award Symposium - Computer-aided drug discovery
Prof. William L Jorgensen
Room 156A |
2:45 pm |
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Explicit-water modeling of a model protein-ligand binding site predicts the non-classical hydrophobic effect
Demetri T. Moustakas PhD, Phil W Snyder PhD, Woody Sherman PhD, Prof. George M Whitesides
Room 154 |
4:30 pm |
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Poster - Monte Carlo statistical analysis of the uncertainty of enrichment metrics for ensemble docking
Ivan Tubert-Brohman
Room 052A/B |
6:00 pm |
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Polyvinylimidazoles/pyridoxamines with hydrophobic chains as enzymes/co-enzymes mimics for the catalysis of the transamination reaction in water
Rachid Skouta PhD, Sujun Wei, Prof. Ronald Breslow PhD
Hall C |
8:00 pm |
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[+-] Day 4
| Seminar Topics and Presenters |
Time |
Protein folding/unfolding under force
Prof. Julio M Fernandez PhD, Ronen Berkovich, Tzu-Ling Kuo, Dr. Sergi Garcia-Manyes PhD, Dr. Jingyuan Li PhD, Itay Barel, Prof. Hui Lu PhD, Prof. Bruce J Berne PhD, Prof. Michael Urbakh PhD, Prof. Joseph Klafter PhD
Room 156C |
8:30 am |
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Multiscale experimental and computational studies of cadherin-mediated cell adhesion: From molecule to cell
Dr. Barry Honig
Room 156C |
9:00 am |
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Protein-ligand binding free energy calculations for pharmaceutical targets with the binding energy distribution analysis method (BEDAM)
Lapelosa Mauro, Dr. Emilio Gallicchio PhD, Prof. Ronald M Levy
Room 156B |
9:00 am |
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Exploring landscapes for protein allostery, binding, and folding: Effective potentials, replica exchange dynamics, and kinetic network models
Prof. Ronald Levy, Michael Andrec Ph.D., Emilio Gallicchio Ph.D., Weihua Zheng Pn.D.
Room 156C |
2:00 pm |
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Advances in induced-fit docking: What we have learned (and not learned) from the GSK dataset
Devleena Shivakumar, Woody Sherman
Room 157B
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3:20 pm |
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Sequence-dependent recognition of minor groove width
Dr. Barry Honig
Room 251 |
4:25 pm |
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Poster - Impact of nuclear quantum effects on the liquid-glass transition
Dr. Thomas E Markland DPhil, Dr. Joseph A Morrone PhD, Prof. Kunimasa Miyazaki PhD, Prof. Eran Rabani PhD, Prof. David R Reichman PhD, Prof. Bruce J Berne PhD
Hall C |
6:00 pm |
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Poster - Novel techniques in multiple time scale molecular dynamics
Dr. Joseph A Morrone PhD, Dr. Thomas E Markland DPhil, Dr. Ruhong Zhou PhD, Prof. Bruce J Berne PhD
Hall C |
6:00 pm |
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Poster - Correcting systematic errors for spin-crossover phenomena in transition metal complexes using hybrid DFT
Thomas F. Hughes, Richard A. Friesner
Hall C |
6:00 pm |
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[+-] Day 5
| Seminar Topics and Presenters |
Time |
Application of free energy perturbation to drug discovery research: What have we learnt so far, and whats next?
Dr. Devleena Shivakumar, Dr. Woody Sherman
Room 154 |
8:30 am |
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Binding site water in relative free energy calculations for drug-like compounds
Dr. John C. Shelley PhD, David Calkins, Arron P. Sullivan, Dr. Yujie Wu PhD, Dr. Teng Lin PhD, Dr. Byungchan Kim PhD, Dr. Mee Y. Shelley PhD, Dr. Robert J. Abel PhD
Room 154 |
9:00 am |
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Recent advances in structure-based drug design
Woody Sherman
Room 212
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10:50 am |
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Lambda hopping: An efficient replica exchange-based sampling method for free energy perturbation calculations
Yujie Wu, Teng Lin, John C Shelley, Woody Sherman
Room 157C |
11:15 am |
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SAR and the role of active-site waters in blood coagulating serine proteases: A thermodynamic analysis of ligand-protein binding
Dr. Noeris K Salam, Dr. Woody Sherman, Dr. Robert Abel
Room 156A |
4:35 pm |
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