PHYSIOLOGICAL ROLE OF IONS IN THE BRAIN
Italy
Programme
MONDAY, 21.05.2018
08:30 Registration
09:10 Welcome & Opening from the Organizers
09:30 Rossen Apostolov, BioExcel & KTH, SwedenIntroduction to BioExcel
MORNING SESSION Force fields and coarse-grain modeling
09:45 Kenny Merz, Michigan State U., USAModeling Metal Ions Using Classical Potentials: Approach and Application to Metal Ion Homeostasis
10:15 Thomas Beck, U. of Cincinnati, USAWhy understanding single-ion solvation thermodynamics is important for ion permeation through channels
Discussion and coffee break
11:15 Giulia Rossetti, Forschungszentrum Jülich, GermanyMetal Interactions with DNA from drug design prospective
11:45 Ran Friedman, Linnaeus University, SwedenSimulations of proteins with zinc - challenges and opportunities
12:15 Mercedes Alfonso-Prieto, FZ Jülich, GermanyMultiscale simulations of chemosensory receptors
12:45 LUNCH
AFTERNOON SESSION Transition metal ions-I
14:30 Liliana Quintanar, Mexico City U., MexicoFrom trafficking to the brain to a wrestling match for copper ions at the synapse
15:00 Rachel Nechushtai, Hebrew University, Jerusalem, IsraelThe Novel Role of the NEET proteins in Controlling the Fe/Fe-S Homeostasis in the Brain; The Genetic Neurological Disease Wolfram Syndrome-2 as an Example
15:30 Modesto Orozco, IRB, Barcelona, SpainIons and DNA
Discussion and coffee break
16:30 Annalisa Pastore, King’s College, UKTowards a full understanding of iron sulfur cluster biogenesis
17:00 Ursula Roethlisberger, EPFL, SwitzerlandComputational design of artificial metalloenzymes
17:30 Claudio Fernandez, Max Planck Institute, Rosario, ArgentinaReshaping the role of metal ions on αS aggregation
18:00 Poster Session & Welcome Cocktails
TUESDAY, 22.05.2018
MORNING SESSION Transition metal ions - II
09:00 Maria J. Ramos, University of Porto, PortugalMetal ions in proteins
09:30 Alessandra Magistrato, CNR-IOM at SISSA, ItalyHow can phosphorylation regulate estrogen biosynthesis in Human Aromatase enzyme? An answer from multiscale
10:00 Pavel Jungwirth,CAS, Czech RepublicCell Penetration and Calcium Induced Membrane Fusion: Two Sides of the Same Coin
Discussion and coffee break
11:00 Birgit Strodel, Research Centre Jülich, GermanyBonded and Dummy Models for Modeling Metal Ions in Classical MD Simulations: Applications to Alzheimer’s Aβ peptide
11:30 Giulia Palermo, University of California San Diego, USAAn allosteric cross-talk in chromatin can mediate a ruthenium-gold/drug-drug synergy
12:00 Roberto Linguerri, U. Paris-Est Marne-La-Vallée, FranceAccurate ab initio characterization of molecular properties of copper-based organometallic compounds
12:30 LUNCH
AFTERNOON SESSION Ion Channels and membranes
14:00 Ali Hassanali, ICTP, ItalyProton Transfer in the Brain: The Importance of Hydrogen Bonds
14:30 Bert De Groot, Max Planck Institute for Biophysical ChemistryThe molecular dynamics of potassium channel permeation, selectivity and gating
15:00 Susan Rempe, Sandia National Laboratories, USAHydration Mimicry for Ion Permeation
Discussion and coffee break
16:00 Christoph Fahlke, Universitat Dusseldorf, GermanyMolecular mechanisms of the anion channel function of secondary active glutamate transporters
16:30 Armagan Kocer, U. of Groningen, The NetherlandsStructure-function studies on Voltage-gated potassium channel Kv4.3
17:00 Andrea Catte, Scuola Normale Superiore, ItalyModeling inherited and de novo mutations in a voltage-gated potassium channel
17:30 Simon Bernèche, Biozentrum, U. of Basel, SwitzerlandIon transport: from kinetic models to high resolution structures and back
20:00 Social Dinner, Restaurant La Clessidra
WEDNESDAY, 23.05.2018
MORNING SESSION Nucleic acids/ions interactions
09:00 Paola Turano, niversità di Firenze, ItalyFerritin: learning about iron uptake, biomineralization and release
09:30 Chao Zhang, University of Cambridge, UKFinite field methods for modelling liquid water and electric double layer
Discussion and coffee break
10:30 Walter Rocchia, Italian Institute of Technology, ItalyAddressing the study of ions from complementary perspectives: methods for force field parametrization and continuum description
BioExcel Special Session
11:00 Adam Carter, BioExcel & EPCC, UKBioExcel Session
12:00 Concluding remarks and discussions
12:30 LUNCH
ORGANIZERS
Giuseppe Brancato, Scuola Normale Superiore, Italy
Thomas Beck, Department of chemistry, University of Cincinnati, USA
Paolo Carloni, Forschungszentrum Jülich and RWTH Aachen University, Germany
Halima Mouhib, Laboratoire de Modélisation et Simulation Multi Echelle, Université Paris-Est-Marne-la-Vallée, France