VSSSB - Warsaw 2016

Sunday, June 19 (Day 1)
09:00 - 10:00	registration, putting up posters, breakfast
10:00 - 10:10	Opening remarks by CeNT Director, Piotr Węgleński
Session I (chair: Hagen Hofmann)
10:10 - 10:55	Horst Vogel Ligand-gated ion channels: From 3D structure to transmembrane signaling
10:55 - 11:30	Béla Viskolcz Molecular ageing
11:30 - 11:50	Michelle A. Sahai An integrated approach to the assessment of stimulant properties of novel psychoactive substances (NPS) – the case of the benzofuran 5-MAPB (1-(benzofuran-5-Yl)-N-methylpropan-2-amine)
11:50 - 12:10	cofee break
12:10 - 12:45	Sławomir Filipek G-protein-coupled receptor signaling
12:45 - 13:20	Christian Schroeder Water meets ionic liquids: from homogeneous mixtures to micellar systems in MD simulations
13:20 - 13:40	Milán Szőri Ab initio-based combinatorial chemistry for better understanding of the chemical evolution
13:40 - 14:55	lunch
Session II (chair: Horst Vogel)
14:55 - 15:30	Sarah Harris Supercomputing in the Cellular Jungle
15:30 - 16:05	Marc Joyeux Coarse-grained modeling insights into the compaction of bacterial DNA
16:05 - 16:40	Peter Virnau Knots in proteins and DNA - a tangled challenge
16:40 - 17:00	Paweł Dąbrowski-Tumański Complex lasso proteins – how to form a topological link in protein
17:00 - 18:30	poster session & beverages

Monday, June 20 (Day 2)
08:30 - 09:00	Breakfast
Session III (chair: Marc Joyeux)
09:00 - 09:45	Adam Liwo How do the local and long-range interactions encode the three-dimensional structures of biological macromolecules: a coarse-grained perspective
09:45 - 10:20	Janusz Bujnicki Computational modeling and design of RNA 3D structure and protein-RNA complexes
10:20 - 10:40	Michał Boniecki SimRNA: a coarse-grained method for RNA folding simulations and 3D structure prediction
10:40 - 11:00	cofee break
11:00 - 11:35	Chris Oostenbrink Free-energy calculations for ligand binding: pathways and promiscuity
11:35 - 11:55	John Villar Mathematical representation of 20 amino acid diamide relaxed conformational potential energy surfaces
11:55 - 12:15	Maciej Ciemny Accessing large-scale conformational changes in molecular docking of peptides to proteins: the interaction of p53 with MDM2
12:15 - 12:50	Schrodinger presentation: Thomas Steinbrecher Prediction of protein-ligand binding poses via a combination of induced fit docking and metadynamics simulations
12:50 - 14:20	lunch
Session IV (chair: Sarah Harris)
14:20 - 14:55	Pietro Faccioli Folding and misfolding of large proteins using realistic all-atom force fields
14:55 - 15:30	Giorgia Brancolini Perturbing D76N β2-microglobulin dimerization by couplings to nanostructured surfaces
15:30 - 15:50	Jeffrey Noel The relationship of tRNA accommodation, EF-Tu dissociation, and kinetic proofreading in the ribosome
15:50 - 16:10	Imre Jákli Pair correlation preferences of amino acids in beta-sheets: A strategy to establish the best concept and dataset for proteins
16:10 - 16:30	cofee break
16:30 - 17:05	Andrzej Koliński Coarse-grained modeling of protein structure, dynamics and interactions
17:05 - 17:40	Nacer Idrissi Car-Parrinello ab initio molecular dynamics explains the photophysical properties of 3-hydroxyflavone in organic solvents
17:40 - 18:15	Ján Urban Spectral properties of the Spinach aptamer, QM/MM calculations
18:15 - 18:35	Anita Rágyanszki Formaldehyde and its tautomers as the basic building blocks of carbohydrate synthesis in outer-space
18:45 - ...	dinner

Tuesday, June 21 (Day 3)
08:30 - 09:00	Breakfast
Session V (chair: Andrzej Koliński)
09:00 - 09:45	Mireille Claessens Self assembly of the protein alpha-synuclein at multiple lengthscales
09:45 - 10:20	Matthias Bochtler Methylation/Hydroxymethylation control of endonuclease activity
10:20 - 10:55	Hagen Hofmann Direct observation of sub-microsecond motions in a transcription activator domain complex
10:55 - 11:15	cofee break
11:15 - 12:15	Workshop: Writing grant applications
12:15 - 13:45	lunch
Session VI (chair: Joanna Sułkowska)
13:45 - 14:20	Rudiger Ettrich Cation translocation in human ORAI channels: modeling and simulations
14:20 - 14:40	Remigiusz Worch The role of conserved c-terminal residues of influenza fusion peptide in membrane fusion
14:40 - 15:15	Babak Minofar Ion specificity at graphene oxide/aqueous solution interface
15:15 - 15:30	Poster prizes & final remarks