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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 and welcome reception 

 

Talks are 25 minutes + 10 minutes discussion
 Day 1: Monday (3rd) 

9:00 - 9:10 AM Welcome to Energy Landscapes 2018, David Wales
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, Isreal: Reactivity and dynamics of condensed phase energetic materials 

10:20 AM - 10:55 AM Amarda Shehu, George Mason University, Department of Computer Science
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
12:30 PM - 2:00 PM: Lunch in the hotel 
2:00 PM - 5:00 PM: Beach / free time 
5:00 PM - 5:35 PM Karol Kowalski, PNNL, USA
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
7:00 PM Dinner in the hotel

 

Day 2: Tuesday (4th) 
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 ionic and molecular clusters

10:10 AM - 10:45 AM Simone Raugei, Pacific Northwest National Laboratory, USA
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
12:20 PM - 2:00 PM: Lunch in the hotel
2:00 PM - 5:00 PM: Beach /  free time
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 
7:00 PM Dinner in the hotel

 

Day 3: Wednesday (5th) 
Conference excursion, poster session and conference dinner

 

Day 4: Thursday (6th) 
9:00 AM - 9.35 AM Yuko Okamoto, Nagoya University, Japan
9:35 AM - 10:10 AM Frederic Cazals, Inria, France

10:10 AM - 10:45 AM Georgios Boulougouris, University of Thrace, Greece: On the Geometrical representation of statistical ensembles
10:45 AM - 11:10 AM coffee break 
11:10 AM - 11:45 AM Michele Ceriotti, EPFL, Switzerland: Machine Learning Like a Physicist
11:45 AM - 12:20 PM Elisa Frezza, l'Université Paris Descartes, France: Application of Internal Normal Mode Analysis to the study of protein and nucleic acid flexibility
12:20 PM - 2:00 PM: Lunch in the hotel 
2:00 PM - 5:00 PM: Beach /  free time
5:00 PM - 5:35 PM Andreas Heuer, Universitat Muenster, Germany: The energy landscape of 2D silica: emergence of effective temperatures in equilibrium
5:35 PM - 6:10 PM Luke Dicks, University of Cambridge, UK: Energy landscapes of amyloid oligomers
7:00 PM Dinner in the hotel 

 

Day 5: Friday (7th)
9:00 AM - 9.35 AM  Benny Gerber, University of Jerusalem, Isreal: 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

10:10 AM - 10:45 AM Tom Markland, Stanford University, USA: Decoding the spectroscopic features and timescales of aqueous proton defects
10:45 AM - 11:10 AM coffee break
11:10 AM - 11:45 AM Leonid Kahle, EPFL
11:45 AM - 12:20 PM Demeter Tzeli, National Hellenic Research Foundation, Greece: Making molecular logic gates and sensors by inducing photophysical processes
12:20 PM - 2:00 PM: Lunch in the hotel
2:00 PM - 5:00 PM: Beach / free time 
5:00 PM - 5:35 PM Vanda Glezakou, PNNL, USA: Chemical bonding and entropy through the lens of large scale molecular simulations
5:35 PM - 6:10 PM Atreyee Banerjee, University of Cambridge
7:00 PM Dinner in the hotel

 

Day 5: Saturday (8th)
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

10:10 AM - 10:45 AM Edoardo Apra, PNNL: How can quantum chemistry help experiment to tackle the complex 
properties of dodecaborates anions?

10:45 AM - 11:10 AM coffee break
11:10 AM - 11:45 AM 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
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
12:20 PM - 2:00 PM: Lunch in the hotel
2:00 PM - 5:00 PM: Beach /  free time 
5:00 PM - 5:35 PM Gereon Niedner-Schatteburg, University of Kaiserslautern, Germany: Transition Metal Cluster Surface Morphologies: Solved and Unsolved Cases

5:35 PM to 6:10 PM George Fanourgakis

6:10 PM Closing remarks: Sotiris Xantheas
7:00 PM Dinner in the hotel

Day 7: Sunday (9th September): DEPARTURE after breakfast 

 

 

Participants 
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 
Lincoln Carr, Colorado School of Mines, USA 
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, Isreal: Reactivity and dynamics of condensed phase energetic materials abstract 
Robert Benny Gerber, University of Jerusalem, Isreal: 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 ionic and molecular clusters​
Cosmin Marinica, Atomic Energy and Alternative Energies Commission, France: Free energy scaling laws of defects in body centered cubic metals: theoretical and experimental validation 
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

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 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