Energy Landscapes 2018
Kalamata, Greece, 2nd to 9th September 2018
Organisers: David J. Wales and Sotiris Xantheas
HOT TOPICS
Applications to spectroscopy
Folding and misfolding of proteins, DNA and RNA
Designing landscapes for self-assembly and multifunctional systems
Landscapes for machine learning
Atomic, molecular, colloidal and nanoalloy clusters
Schedule:
Day 0: Sunday (2nd September 2018): ARRIVAL
dynamics for glass former with different interaction potentials
Day 1: Monday (3rd)
9:10 AM - 9.45 AM Samuela Pasquali, l'Université Paris Descartes, France: Constant pH coarse-grained simulations for RNA molecules
9:45 AM - 10:20 AM David Furman, Hebrew University of Jerusalem, Israel: Reactivity and dynamics of condensed phase energetic materials
10:55 AM - 11:20 AM coffee break
11:20 AM - 11:55 AM Konstantin Roeder, University of Cambridge, UK: Minimal Frustration for Mutations and Mutational Basin-Hopping
11:55 AM - 12:30 PM Shinji Saito, IMS, Japan: Supercooled water: Structure, dynamics, and glass transition
5:00 PM - 5:35 PM Karol Kowalski, PNNL, USA: TBA
5:35 PM - 6:10 PM Shaun Ard, Air Force Research Laboratory, USA: Statistical Modelling and Temperature Dependent Kinetics: Unique Insight into the Reactive Potential Surface at a Reasonable Cost
9:00 AM - 9.35 AM Rich Saykally, UC Berkeley, USA: Dramatic Enhancement of Quantum Tunneling Rates in Water Clusters Via Librational Excitation
9:35 AM - 10:10 AM Vladimir Mandelshtam, University of California, Irvine: Isotope and nuclear quantum effects in atomic and molecular clusters
10:45 AM - 11:10 AM coffee break
11:10 AM - 11:45 AM John Morgan, University of Cambridge, UK: Energy Landscapes for Digital Alchemy
11:45 AM - 12:20 PM Martin Uhrin, EPFL, Switzerland: AiiDA: reliable and reproducible workflows with automatic provenance tracking, a 21st century approach to high-throughput simulations
5:00 PM - 5:35 PM Suehiro Iwata, Institute for Molecular Science, Japan: Hydrogen bonds in water clusters (H2O)8 and (H2O)12: Importance of the second and third neighbor hydrogen bonds
5:35 PM - 6:10 PM Michele Parrinello, ETH, Switzerland: Fluctuations, entropy and rare events
Conference excursion and conference dinner.
The excursion is covered by the registration fee but there are additional entrance fees of 12 Euros (Ancient Messene) and 6 Euros (Nestor’s palace, Pylos) which will need to be paid by everyone at the sites. Sun hats and sun screen may be advisable.
Ancient Messene:
lunch at Pylos then Nestor’s Palace:
9:00 AM - 9.35 AM Yuko Okamoto, Nagoya University, Japan: Classical and quantum simulations in the generalized ensemble
9:35 AM - 10:10 AM Frederic Cazals, Inria, France: Randomised algorithms
10:45 AM - 11:10 AM coffee break
11:10 AM - 11:45 AM Michele Ceriotti, EPFL, Switzerland: Machine Learning Like a Physicist
5:30 PM - 6:05 PM Andreas Heuer, Universitat Muenster, Germany: The energy landscape of 2D silica: emergence of effective temperatures in equilibrium
6:05 PM - 6:40 PM Luke Dicks, University of Cambridge, UK: Energy landscapes of amyloid oligomers
9:00 AM - 9.35 AM Benny Gerber, University of Jerusalem, Israel: Chemical Reaction Pathways of Atmospheric Molecular Clusters
9:35 AM - 10:10 AM Stella Consta, University of Western Ontario, Canada: Toward the understanding of the stability of non-covalent complexes of macromolecules in droplets and bulk solution
10:45 AM - 11:10 AM coffee break
11:10 AM - 11:45 AM Gereon Niedner-Schatteburg, University of Kaiserslautern, Germany: Transition Metal Cluster Surface Morphologies: Solved and Unsolved Cases
11:45 AM - 12:20 PM Demeter Tzeli, National Hellenic Research Foundation, Greece: Making molecular logic gates and sensors by inducing photophysical processes
5:00 PM - 5:35 PM Atreyee Banerjee, University of Cambridge: Identification of string-like motion in a supercooled liquid from the potential energy landscape.
9:00 AM - 9.35 AM Jim Lisy, University of Illionois, USA: Exploring potential energy landscapes of cluster ions using mass-selected infrared laser spectroscopy. Applications to solutions and biological systems
9:35 AM - 10:10 AM Ioannis Skarmoutsos, Université de Montpellier: On the Peculiar Molecular Shape and Size Dependence of the Dynamics of Fluids Confined in a Small-Pore Metal-Organic Framework
10:45 AM - 11:10 AM coffee break
11:10 AM - 11:45 AM George Fanourgakis, University of Crete, Greece: Large-scale screening of MOFs using machine learning techniques
11:45 AM - 12:20 PM Emmanouil Kainourgiakis, University of Athens, Greece: Study of the Micellar Aggregation Process of Cationic Surfactants in Water via Atomistic Molecular Dynamics Simulations
Day 7: Sunday (9th September): DEPARTURE after breakfast
Shaun Ard, Air Force Research Laboratory, USA: Statistical Modelling and Temperature Dependent Kinetics: Unique Insight into the Reactive Potential Surface at a Reasonable Cost abstract
Dr Atreyee Banerjee, University of Cambridge
Georgios Boulougouris, University of Thrace, Greece: On the Geometrical representation of statistical ensembles abstract
Frederic Cazals, Inria, France
Michele Ceriotti, EPFL, Switzerland: Machine Learning Like a Physicist abstract
Stella Consta, University of Western Ontario, Canada: Toward the understanding of the stability of non-covalent complexes of macromolecules in droplets and bulk solution abstract
Zoe Cournia, Athens Bioacademy, Greece
Luke Dicks, University of Cambridge, UK
George Fanourgakis, University of Crete, Greece
Elisa Frezza, l'Université Paris Descartes, France: Application of Internal Normal Mode Analysis to the study of protein and nucleic acid flexibility abstract
David Furman, Hebrew University of Jerusalem, Israel: Reactivity and dynamics of condensed phase energetic materials abstract
Robert Benny Gerber, University of Jerusalem, Israel: Chemical Reaction Pathways of Atmospheric Molecular Clusters abstract
Vanda Glezakou, PNNL, USA: Chemical bonding and entropy through the lens of large scale molecular simulations abstract
Andreas Heuer, Universitat Muenster, Germany: The energy landscape of 2D silica: emergence of effective temperatures in equilibrium abstract
Suehiro Iwata, Institute for Molecular Science, Japan: Hydrogen bonds in water clusters (H2O)8 and (H2O)12: Importance of the second and third neighbor hydrogen bonds abstract
Leonid Kahle, EPFL
Emmanouil Kainourgiakis, University of Athens, Greece: Study of the Micellar Aggregation Process of Cationic Surfactants in Water via Atomistic Molecular Dynamics Simulations abstract
Karol Kowalski, PNNL, USA
Jim Lisy, University of Illionois, USA: Exploring potential energy landscapes of cluster ions using mass-selected infrared laser spectroscopy. Applications to solutions and biological systems abstract
Vladimir Mandelshtam, University of California, Irvine: Isotope and nuclear quantum effects in atomic and molecular clusters
Tom Markland, Stanford University, USA: Decoding the spectroscopic features and timescales of aqueous proton defects abstract
Kenneth Merz, Michigan State University, USA
P. Prasad Mishra, Saha Institute of Nuclear Physics Kolkata, India: DNA dynamics
Arnulf Moebius, Technische Universität Chemnitz
John Morgan, University of Cambridge, UK: Energy Landscapes for Digital Alchemy abstract
Gereon Niedner-Schatteburg, University of Kaiserslautern, Germany: Transition Metal Cluster Surface Morphologies: Solved and Unsolved Cases abstract
Yuko Okamoto, Nagoya University, Japan
Michele Parrinello, ETH, Switzerland
Samuela Pasquali, l'Université Paris Descartes, France: Constant pH coarse-grained simulations for RNA molecules abstract
Simone Raugei, Pacific Northwest National Laboratory, USA
Konstantin Roeder, University of Cambridge, UK: Minimal Frustration for Mutations and Mutational Basin-Hopping abstract
Shinji Saito, IMS, Japan: Supercooled water: Structure, dynamics, and glass transition abstract
Katerine Saleme Ruiz, Universite Du Luxembourg: Describing the energy landscape of 1D chains with pairwise and many-body treatment of van der Waals interactions.
Jannis Samios, University of Athens, Greece: Study of the Micellar Aggregation Process of Cationic Surfactants in Water via Atomistic Molecular Dynamics Simulations abstract
Rich Saykally, UC Berkeley, USA: Dramatic Enhancement of Quantum Tunneling Rates in Water Clusters Via Librational Excitation abstract
Leonidas Spyrogianopoulos, University of Athens, Greece: Molecular Dynamics Study of low concentrated H2O and HOD dissolved in the Room Temperature Ionic Liquid Emim+ Tf2N- : Dynamical and Structural properties abstract POSTER
Demeter Tzeli, National Hellenic Research Foundation, Greece: Making molecular logic gates and sensors by inducing photophysical processes abstract
Martin Uhrin, EPFL, Switzerland
David J. Wales, University of Cambridge, UK
Sotiris Xantheas, Pacific Northwest National Laboratory, USA
