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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 

Transfer from Kalamata airport: a taxi will cost about 20 euros

Weather forecast for the next 14 days: min/max temperatures 21/34 centigrade, no rain 

 

Accompanying guests can pay a registration fee of 60 Euros to cover the welcome reception, the excursion (aside from the entrance fees) and the conference dinner.


Schedule
Day 0: Sunday (2nd September 2018): ARRIVAL 

Welcome reception 7PM in the conference hotel. The venue is Aqua Club, in the swimming pool complex.

Name badges will be available, and payment for accompanying guests and any late registration money will be accepted (cash please).

 

Posters will be on display in the coffee break area throughout the meeting. 


Posters:

Atreyee Banerjee, University of Cambridge: The role of structure and entropy in determining differences in
dynamics for glass former with different interaction potentials

Debayan Chakraborty, The University of Texas at Austin: Probing adenine-adenine RNA conformational switches

Luke Dicks, University of Cambridge, Insights into amyloid aggregation

Leonid Kahle, Aris Marcolongo, Elisa Gilardi, Xi Cheng, Giuliana Materzanini, Daniele Pergolesi, Teodoro Laino, Nicola Marzari, EPFL: In-silico screening of experimental structural repositories for new ionic conductors


Alasdair Keith, University of Cambridge, Coarse-grained virus capsid maturation processes: an introduction

Konstantin Roeder, University of Cambridge, UK: Improved Quasi-continuous Interpolation (QCI) scheme for biomolecules

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

 

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, Israel: Reactivity and dynamics of condensed phase energetic materials 

10:20 AM - 10:55 AM Leonid Kahle​​, EPFL: Solid state electrolytes
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
 
Afternoon break


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

 

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 atomic and molecular clusters

10:10 AM - 10:45 AM Simone Raugei, Pacific Northwest National Laboratory, USA: CO2 and N2 reduction by nitrogenase
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

 
Afternoon break

 
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
 

 

Day 3: Wednesday (5th) 
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:

Image result for ancient messene

lunch at Pylos then Nestor’s Palace:

Mycenaean Palace of Nestor

 

Conference dinner in the hotel: 8 PM

 

Day 4: Thursday (6th) 
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

10:10 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

 

Afternoon break: beach trip - please sign up if you would like to participate


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

6:40 PM - 7:15 PM Katerine Saleme Ruiz​, Universite Du Luxembourg: Describing the energy landscape of 1D chains with pairwise and many-body treatment of van der Waals interactions.

 

Day 5: Friday (7th)
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

10:10 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 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

 
Afternoon break

 

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.

5:35 PM -  6:10 PM Elisa Frezza, l'Université Paris Descartes, France: Application of Internal Normal Mode Analysis to the study of protein and nucleic acid flexibility

 

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 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

12:20 PM Closing remarks: Sotiris Xantheas

 

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 
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

Alasdair Keith, University of Cambridge
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

Amarda Shehu, George Mason University, Department of Computer Science: TBA

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