All events will take place at the Center for Chemistry and Biomedicine (CCB), University of Innsbruck.
Address: Innrain 82, 6020 Innsbruck, Austria
Please refer to Location Tab for details.
Sunday 10.7.2022
| Welcome Session | ||
| 16:00-19:00 | Registration & Welcome Reception | |
Monday 11.7.2022
| Session 1 (Chair: Klaus Liedl) | ||
| 09:00-09:40 | Gerhard Hummer (Computational Biology Award) | Molecular simulations in the era of AI and exascale computing: are we ready? |
| 09:40-10:00 | Rodrigo Ochoa | Protocol for iterative optimization of modified peptides bound to protein targets |
| 10:00-10:20 | Anastasia Croitoru | Parametrization of nonstandard amino acids for the CHARMM force field |
| 10:20-10:50 | Coffee Break | |
| Session 2 (Chair: Lennart Nilsson) | ||
| 10:50-11:10 | Krystel El Hage | Targeting RNA:Protein Interactions using an Integrative Approach: Identification of Potent YB-1 Inhibitors |
| 11:10-11:30 | Martin Spichty | The fate of oxidized methionine: insights from computer simulations and spectroscopic experiments |
| 11:30-11:50 | Stephanie Linker | Lessons for Oral Bioavailability: How Conformational Flexible Cyclic Peptides Enter and Cross Lipid Membranes |
| 11:50-12:10 | Chris Oostenbrink | Hot, Hotter, BuRNN: A new scheme for polarizable QM/MM simulations with machine-learning |
| 12:10-12:30 | Conference Photo | |
| 12:30-14:00 | Lunch Break | |
| Session 3 (Chair: Jana Shen) | ||
| 14:00-14:40 | Alexander Mackerell | Site Identification by Ligand Competitive Saturation (SILCS): From ligand design to modeling of macromolecular interactions |
| 14:40-15:00 | Carmen Domene | How can cells detect and respond to oxygen levels? Computer simulations studies of oxygen diffusion into prolyl hydroxylases |
| 15:00-16:00 | Flash Talks (P1 – P16) | |
| Session 4 (Chair: Jana Shen) | ||
| 16:00-18:00 | Coffee Break & Poster Session | |
| 18:00-18:40 | Yun Lyna Luo | Binding free energies of Piezo1 channel agonists at protein-membrane interface |
| 18:40 | ISQBP Business Meeting / General Assembly | |
Tuesday 12.7.2022
| Session 5 (Chair: Monte Pettitt) | ||
| 09:00-09:40 | Nigel Richards | Expanding the Genetic Alphabet |
| 09:40-10:00 | Nadja Katharina Singer | The Turn-On Fluorescence Mechanism of an Allosteric Modulator Screening Tool for GABAa Receptors |
| 10:00-10:20 | Callum Matthew Ives | A Co-Operative Knock-On Mechanism Underpins Ca2+-Selective Cation Permeation in TRPV Channels |
| 10:20-10:50 | Coffee Break | |
| Session 6 (Chair: Tom Kurtzman) | ||
| 10:50-11:30 | Lennart Nilsson | Nucleotide stacking revisited |
| 11:30-11:50 | Roland Stote | Interference of the peroxisome proliferator-activated receptor alpha 1 from Atlantic cod (Gadus morhua) by per- and polyfluoroalkyl substances |
| 11:50-12:10 | Patrick K. Quoika | Physicochemical properties of thermosensitive polymers in molecular simulations are determined by water model |
| 12:10-14:00 | Lunch Break | |
| Session 7 (Chair: Alexander Mackerell) | ||
| 14:00-14:40 | William L. Jorgensen | Evolution of Free Energy Calculations from Butane to Drug Discovery |
| 14:40-15:20 | Flash Talks (P17 – P32) | |
| Session 8 (Chair: Alexander Mackerell) | ||
| 15:20-17:20 | Coffee Break & Poster Session | |
Wednesday 13.7.2022
| Session 9 (Chair: Zoe Cournia) | ||
| 09:00-09:40 | Tom Kurtzman | How can water structure and thermodynamics inform lead drug discovery and design? |
| 09:40-10:00 | Franz Waibl | Advances in Grid Inhomogeneous Solvation Theory for Versatile and Interpretable Calculation of Solvation Free Energies |
| 10:00-10:20 | Cedric Vallee | Characterisation of Single Ion Permeation in ASIC1 |
| 10:20-10:50 | Coffee Break | |
| Session 10 (Chair: Edina Rosta) | ||
| 10:50-11:30 | Sílvia Osuna | Conformationally-driven computational enzyme design |
| 11:30-11:50 | Vladimir Sladek | Protein Residue Networks – Recent Advancements and Use in Molecular Biology |
| 11:50-12:10 | Giulia D’Arrigo | Estimation of Protein-Protein Dissociation Rates from τRAMD Simulations |
| 12:10-14:00 | Lunch Break | |
| Session 11 (Chair: Chris Oostenbrink) | ||
| 14:00-14:40 | Sereina Riniker | Efficient free-energy calculation with replica-exchange enveloping distribution sampling |
| 14:40-15:20 | Edina Rosta | Using Machine Learning for Transition State Analysis: Applications for Ligand Unbinding Kinetics |
| 15:20-16:00 | Coffee Break | |
| Session 12 (Chair: Klaus Liedl) | ||
| 16:00-16:40 | Zoe Cournia | Predicting protein-membrane interfaces using ensemble machine learning and coarse-grained metadynamics simulations |
| 16:40-17:00 | Monte Pettitt | Components of the Electrostatic Potential of Proteins in Solution: Experiment vs Theory |
| 17:00-17:20 | Stephan Ehrlich | Exploring Large Chemical Spaces for Lead Optimization |
| 17:20-18:00 | Thomas Cheatham (Loew Lectureship) | Successes (and failures) in simulations of nuclei acids (and proteins) |
| 18:40 | Gala Dinner | |
Thursday 14.7.2022
| Session 13 (Chair: Thomas Cheatham) | ||
| 09:00-09:20 | Natacha Gillet | Mapping Guanine Oxidation in Nucleosomal DNA using Multiscale Simulations |
| 09:20-09:40 | Kenneth Merz | Modeling Transition Metal Ions in Aqueous Solution: A Polarizable Cationic Dummy Metal Ion Model |
| 09:40-10:20 | Christine Peter | Combining molecular dynamics simulations with machine learning driven analysis to study biomolecular interactions |
| 10:20-10:50 | Coffee Break | |
| Session 14 (Chair: Nigel Richards) | ||
| 10:50-11:30 | Jana Shen | Molecular dynamics and machine learning tools for targeted covalent drug design |
| 11:30-11:50 | Monica Fernández-Quintero | The dynamic nature of antibodies – paratope states and interface movements in antibody design |
| 11:50 | Best Poster Prize | |