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
16:00-19:00Registration & Welcome Reception

Monday 11.7.2022

Session 1 (Chair: Klaus Liedl)
09:00-09:40Gerhard Hummer
(Computational Biology Award)
Molecular simulations in the era of AI and exascale computing: are we ready?
09:40-10:00Rodrigo OchoaProtocol for iterative optimization of modified peptides bound to protein targets
10:00-10:20Anastasia CroitoruParametrization of nonstandard amino acids for the CHARMM force field
10:20-10:50Coffee Break
Session 2 (Chair: Lennart Nilsson)
10:50-11:10Krystel El HageTargeting RNA:Protein Interactions using an Integrative Approach: Identification of Potent YB-1 Inhibitors
11:10-11:30Martin SpichtyThe fate of oxidized methionine: insights from computer simulations and spectroscopic experiments
11:30-11:50Stephanie LinkerLessons for Oral Bioavailability: How Conformational Flexible Cyclic Peptides Enter and Cross Lipid Membranes
11:50-12:10Chris OostenbrinkHot, Hotter, BuRNN: A new scheme for polarizable QM/MM simulations with machine-learning
12:10-12:30Conference Photo
12:30-14:00Lunch Break
Session 3 (Chair: Jana Shen)
14:00-14:40Alexander MackerellSite Identification by Ligand Competitive Saturation (SILCS): From ligand design to modeling of macromolecular interactions
14:40-15:00Carmen DomeneHow can cells detect and respond to oxygen levels? Computer simulations studies of oxygen diffusion into prolyl hydroxylases
15:00-16:00Flash Talks (P1 – P16)
Session 4 (Chair: Jana Shen)
16:00-18:00Coffee Break & Poster Session
18:00-18:40Yun Lyna LuoBinding free energies of Piezo1 channel agonists at protein-membrane interface
18:40ISQBP Business Meeting / General Assembly

Tuesday 12.7.2022

Session 5 (Chair: Monte Pettitt)
09:00-09:40Nigel RichardsExpanding the Genetic Alphabet
09:40-10:00Nadja Katharina SingerThe Turn-On Fluorescence Mechanism of an Allosteric Modulator Screening Tool for GABAa Receptors
10:00-10:20Callum Matthew IvesA Co-Operative Knock-On Mechanism Underpins Ca2+-Selective Cation Permeation in TRPV Channels
10:20-10:50Coffee Break
Session 6 (Chair: Tom Kurtzman)
10:50-11:30Lennart NilssonNucleotide stacking revisited
11:30-11:50Roland StoteInterference of the peroxisome proliferator-activated receptor alpha 1 from Atlantic cod (Gadus morhua) by per- and polyfluoroalkyl substances
11:50-12:10Patrick K. QuoikaPhysicochemical properties of thermosensitive polymers in molecular simulations are determined by water model
12:10-14:00Lunch Break
Session 7 (Chair: Alexander Mackerell)
14:00-14:40William L. JorgensenEvolution of Free Energy Calculations from Butane to Drug Discovery
14:40-15:20Flash Talks (P17 – P32)
Session 8 (Chair: Alexander Mackerell)
15:20-17:20Coffee Break & Poster Session

Wednesday 13.7.2022

Session 9 (Chair: Zoe Cournia)
09:00-09:40Tom KurtzmanHow can water structure and thermodynamics inform lead drug discovery and design?
09:40-10:00Franz WaiblAdvances in Grid Inhomogeneous Solvation Theory for Versatile and Interpretable Calculation of Solvation Free Energies
10:00-10:20Cedric ValleeCharacterisation of Single Ion Permeation in ASIC1
10:20-10:50Coffee Break
Session 10 (Chair: Edina Rosta)
10:50-11:30Sílvia OsunaConformationally-driven computational enzyme design
11:30-11:50Vladimir SladekProtein Residue Networks – Recent Advancements and Use in Molecular Biology
11:50-12:10Giulia D’ArrigoEstimation of Protein-Protein Dissociation Rates from τRAMD Simulations
12:10-14:00Lunch Break
Session 11 (Chair: Chris Oostenbrink)
14:00-14:40Sereina RinikerEfficient free-energy calculation with replica-exchange enveloping distribution sampling
14:40-15:20Edina RostaUsing Machine Learning for Transition State Analysis: Applications for Ligand Unbinding Kinetics
15:20-16:00Coffee Break
Session 12 (Chair: Klaus Liedl)
16:00-16:40Zoe CourniaPredicting protein-membrane interfaces using ensemble machine learning and coarse-grained metadynamics simulations
16:40-17:00Monte PettittComponents of the Electrostatic Potential of Proteins in Solution: Experiment vs Theory
17:00-17:20Stephan EhrlichExploring Large Chemical Spaces for Lead Optimization
17:20-18:00Thomas Cheatham
(Loew Lectureship)
Successes (and failures) in simulations of nuclei acids (and proteins)
18:40Gala Dinner

Thursday 14.7.2022

Session 13 (Chair: Thomas Cheatham)
09:00-09:20Natacha GilletMapping Guanine Oxidation in Nucleosomal DNA using Multiscale Simulations
09:20-09:40Kenneth MerzModeling Transition Metal Ions in Aqueous Solution: A Polarizable Cationic Dummy Metal Ion Model
09:40-10:20Christine PeterCombining molecular dynamics simulations with machine learning driven analysis to study biomolecular interactions
10:20-10:50Coffee Break
Session 14 (Chair: Nigel Richards)
10:50-11:30Jana ShenMolecular dynamics and machine learning tools for targeted covalent drug design
11:30-11:50Monica Fernández-QuinteroThe dynamic nature of antibodies – paratope states and interface movements in antibody design
11:50Best Poster Prize