Workshop on Water at the Interface between Biology, Chemistry, Physics and Materials Sciences

Administration

Description

LIST OF CONFIRMED SPEAKERS

Huib Bakker (AMOLF, Netherlands)
Marcia Barbosa (UFRGS, Brasil)
Dor Ben-Amotz (Purdue)
Mischa Bonn (MPI, Mainz)
Martin Chaplin (London South Bank University)
Francesco D'Amico (ELETTRA, Trieste)
Christoph Dellago (University of Vienna)
Bertil Halle (Lund University)
Peter Hamm (University of Zurich)
Song-I Han (UC Santa Barbara)
Matthias Heyden (Max Planck Institute)
James Hynes (University of Colorado at Boulder,  and  Ecole Normale Supérieure, Paris)
Yan Levin (UFRGS, Brasil)
David Limmer (Princeton University)
Dominik Marx (Ruhr-Universitat, Bochum)
Thomas E. Markland ((Stanford University)
Angelos Michaeleidis (UCL, London)
Anders Nilsson (Stanford)
Francesco Paesani (UC San Diego)
Jeremy Palmer (University of Houston)
Tuan Anh Pham (Lawrence Livermore National Laboratory)
George Reiter (University of Houston)
Sylvie Roke (EPFL)
Giovanni Romanelli (ISIS Rutherford Appleton Laboratory)
Mariana Rossi (University of Oxford)
Benjamin Rotenberg (CNRS, Paris)
Sandro Sorella (SISSA, Trieste)
Andrei Tokmakoff (Chicago)
Carlos Vega de las Heras (Complutense University of Madrid)


TOPICS AND PURPOSES OF THE WORKSHOP

Liquid water is ubiquitous in the environment, biology and engineered systems. Despite more than one hundred years of study, and particularly remarkable experimental and theoretical progress over the last several decades, many important aqueous phenomena remain poorly understood. This international workshop will bring together experts working on both liquid water and its interaction with bio-molecular solutes and extended interfaces.
 
All sessions will involve experimentalists who employ a range of techniques, and theoreticians who use approaches of varying complexity. In doing so, interactions on topics that are less appreciated within subfields of water-science, for example the role of nuclear quantum effects of water at biological interfaces, will be catalyzed.
 
Daily sessions will also include talks by experts discussing implications of water-science on important topics such as climate change and efficient energy storage and conversion.

Material

Final Programme Final list of participants Poster

Workshop on Water at the Interface between Biology, Chemistry, Physics and Materials Sciences | (smr 2707)

Go to day

Monday, 5 October 2015

08:30 - 10:15 OPENING AND REGISTRATION

Location: Leonardo Building - Lobby
- 08:30 Registration 1h30'
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Registration of all participants and related administrative formalities
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- 10:00 Opening 15' ( Leonardo Building - Budinich Lecture Hall )
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Welcome remarks
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  Speaker: Sandro Scandolo (ICTP)

10:15 - 12:00 HYDROPHOBIC SURFACES AND HYDROPHOBIC INTERACTIONS

Convener:

Sandro Scandolo

10:15 Structure and dynamics of water molecules at the water/air interface 40'

Speaker: Mischa Bonn (Max Planck Institute, Mainz)

10:55 Water mediated Hydrophobic Interactions - The Emperor's New Hydrophobic Bathing Suit 40'

Speaker:	Dor Ben-Amotz (Purdue University)
Material:	Slides

11:35 IR signature of the amphiphilic character of OH-: The amphiphilic band 25'

Speaker: Yanier Crespo Hernandez (Universidade Federal do Rio Grande do Norte)

12:00 - 14:00 BREAK
- 12:00 Lunch break 2h0'
14:00 - 17:50 STRUCTURE AND DYNAMICS OF WATER

Convener: Francesco Paesani / Christoph Dellago
- 14:00 Structure of water at oil and protein surfaces 40'
  
  Speaker: Huib Bakker (AMOLF, Amsterdam)
- 14:40 Water Dynamics in the Grooves of DNA 40'
  
  Speaker: James T. Hynes (University of Colorado at Boulder & Ecole Normale Supérieure, Paris)
- 15:20 Coffee break 30' ( Leonardo Building - Lobby )
- 15:50 Aqueous electrolyte solutions 40'
  
  Speaker: Sylvie Roke (EPFL Lausanne)
- 16:30 Ions at Interfaces 40'
  
  Speaker: Yan Levin (Universidade Federal do Rio Grande so Sul)
- 17:10 Electronic properties of inorganic aqueous interfaces and solvated ions: coupled ab-initio molecular dynamics and many-body perturbation theory 40'
  
  Speaker: Tuan Anh Pham (Lawrence Livermore National Laboratory)

Tuesday, 6 October 2015

09:00 - 10:50 PROTEIN-WATER INTERFACES

Convener: Mariana Rossi
- 09:00 Decoding Translational Water Diffusivity on Biological Interfaces 40'
  
  Speaker: Songi Han (University of California at Santa Barbara)
- 09:40 How buried water molecules and amide hydrogens escape from the protein interior 40'
  
  Speaker: Bertil Halle (Lund University)
- 10:20 Coffee break 30' ( Leonardo Building - Lobby )

10:50 - 12:10 WATER, A COMPLEX LIQUID

Convener:

Sylvie Roke

10:50 Do we know what goes on at the surface of water? 40'

Speaker:	Martin Chaplin (London South Bank University)
Material:	Slides

11:30 Liquid Water, Aqueous Solutions, Ice, Proton Transfer and all that: Any Real News? 40'

Speaker: Dominik Marx (Ruhr University Bochum)

12:10 - 14:00 BREAK
- 12:10 Lunch break 1h50'

14:00 - 17:10 IN-SILICO MODELING OF WATER

Convener:

Andrei Tokmakoff / Jeremy Palmer

14:00 By chance or by design? Towards a spectroscopically accurate ab-initio water potential from the gas to the condensed phase 40'

Speaker: Francesco Paesani (University of California at San Diego)
14:40 Ab-initio molecular dynamics of liquid water by quantum Monte Carlo 40'

Speaker: Sandro Sorella (SISSA, Trieste)
15:20 Coffee break 30' ( Leonardo Building - Lobby )
15:50 How van-der-Waal's interactions determine the unique properties of water: insights from neural network based simulations 40'

Speaker: Christopher Dellago (University of Vienna)

16:30 The fluid-solid transition in simulation studies of water: thermodynamic and kinetic aspects 40'

Speaker:	Carlos Vega de las Heras (University Complutense of Madrid)
Material:	Slides

18:30 - 20:00 POSTER SESSION

Location:

Adriatico Guest House ( Lower Level 1 )

18:30 Poster presentations by participants 1h30'
Arevik Asatryan: Water induced helix-coil transition in biopolymers
Joel Baffour Awuah: First-principles Density Functional Theory study of Arsenic Immobilization by Al(III)-modified zeolite Clinoptilolite
José Rafael Bordin: Self-assemby and Waterlike Anomalies in Janus Nanoparticles
Ana Cunha: Structure and Dynamics and Water-Protein Interfaces
Hadeer A.K. El Habashy: On the Development of A Novel Bio-Molecular NanoSwitch; A Computational Approach
Konica Jannat Fatema: Determination of inorganic anions and cations in drinking water of Dhaka city by ion Chromatography and findout its health risk assessment
Piero Gasparotto: Probing defects and correlations in the hydrogen-bond network of water
Piero Gasparotto: Recognizing molecular patterns by machine learning: an agnostic structural definition of hydrogen bond
Chalermpol Kanchanawarin: Topic Structure and Dynamics of Water Molecules around POPE lipid bilayer using Molecular Dynamics Simulations
Fanimeh Maghsoodi: PEG-PCL Diblock Copolymers Self-Assembly to Nano-Structures Studied by Coarse-Grained Simulations
Pankaj K. Mishra: Ultrafast Energy Transfer from Solvent to Solute Induced by Sub-ps Highly Intensed THz Pulse
Tobias Morawietz: Simulating Proton Transfer Reactions in Liquid Water by Artificial Neural Networks
Maria Ortega Cruz: Hydration properties of single-stranded DNA films
Nurapati Pantha: Hydrophobicity of methane in different solvent environment: An enhanced sampling approach
Sergiy Perepelytsya: Dynamics and ordering of counterions in hydration shell of DNA double helix
Sunil Pokharel: Diffusion Coefficients of Nitric Oxide in Water: A molecular Dynamics
Acep Purqon: Free-Energy Analysis of the Preferred Configuration of Transmembrane Protein in Model Membrane: Roles of Lipid and Water
Jamileh Seyed Yazdi: Water Behavior at the Confined Volumes and Interfaces
Mohammad I. Siddiqi: Water-mediated pharmacophore-based identification of human Chk1 inhibitors as anti-cancer agents
Marina van der Merwe: Molecular dynamics simulations of a supersaturated salt solution
Ana Vila Verde: Additive and supra-additive slowdown of water rotation in aqueous electrolyte solutions
Chunlei Wang: Unexpected Hydrophobicity at Polar Surfaces

Wednesday, 7 October 2015

09:00 - 11:30 THE COMPLEX PHASE DIAGRAM OF WATER

Convener: Marcia Barbosa
- 09:00 X-ray studies of water from hot to deep supercooled conditions 40'
  
  Speaker: Anders Nilsson (Stockholm University)
- 09:40 Scratching the surface of ice: Interfacial phase transitions and their dynamic implications 40'
  
  Speaker: David Limmer (Princeton University)
- 10:20 Coffee break 30' ( Leonardo Building - Lobby )
- 10:50 Phase transitions in models of deeply supercooled water 40'
  
  Speaker: Jeremy Palmer (University of Houston)

11:30 - 12:40 ICE NUCLEATION

Convener:

James T. Hynes

11:30 Ice and Liquid Water at Interfaces 40'

Speaker:	Angelos Michaeledis (University College London)
Material:	Slides

12:10 The Many Faces of Heterogenous Ice Nucleation 30'

Speaker:	Gabriele Sosso (University College London)
Material:	Slides

12:40 - 14:30 BREAK
- 12:40 Lunch break 1h50'
14:30 - 17:00 SPECTROSCOPY

Convener: Michele Ceriotti
- 14:30 Ultrafast 2D IR spectroscopy of excess protons in liquid water 40'
  
  Speaker: Andrei Tokmakoff (University of Chicago)
- 15:10 2D-Raman THz Spectroscopy of Water and Salt Solutions 40'
  
  Speaker: Peter Hamm (University of Zurich)
- 15:50 UV resonant Raman scattering at Elettra for detecting the hydration shell dynamic in organic aqueous solutions 40'
  
  Speaker: Francesco D'Amico (ELETTRA, Trieste)
- 16:30 Coffee break 30'

17:00 - 18:20 WATER AND IONS IN CONFINED ENVIRONMENTS

Convener:

Matthias Heyden

17:00 Enhanced flow of core-softened fluids through nanotubes 40'

Speaker:	Marcia Barbosa (Universidade Federal do Rio Grande so Sul)
Material:	Slides

17:40 Water and Ions in Clays 40'

Speaker: Benjamin Rotenberg (Laboratoire PHENIX, CNRS Paris)

Thursday, 8 October 2015
- 09:00 - 10:50 QUANTUM EFFECTS IN BIOLOGY
  
  Convener: Kramer Campen
  - 09:00 First principles studies of the role of nuclear quantum effects in bio-motivated systems 40'
    
    Speaker: Mariana Rossi (University of Oxford)
  - 09:40 Quantum fluctuations in biological hydrogen bond networks 40'
    
    Speaker: Tom Markland (Stanford University)
  - 10:20 Coffee break 30' ( Leonardo Building - Lobby )
- 10:50 - 12:00 THE HYDRATION LAYER OF BIOMOLECULES
  
  Convener: David Limmer
  - 10:50 The dynamic footprint of biomolecules in their local solvation environment 40'
    
    Speaker: Matthias Heyden (Max Planck Institute, Mühlheim and der Ruhr)
  - 11:30 Nanoscopic ordering in aqueous solutions from atomistic simulation of second harmonic scattering 30'
    
    Speaker: Gabriele Tocci (EPFL Lausanne)
- 12:00 - 18:30 BREAK
  - 12:00 Lunch break 2h0'
  - 14:30 Visit to Trieste aqueduct "Giovanni Randaccio" 4h0'

Friday, 9 October 2015

09:00 - 10:50 EXPERIMENTALLY CHARACTERIZING QUANTUM EFFECTS IN WATER

Convener:

Yanier Crespo

09:00 The anomalous electron-proton ground state of nano confined water, with some remarks on coherent delocalization of protons in water at interfaces 40'

Speaker:	George Reiter (University of Houston)
Material:	Slides

09:40 Evolution of Hydrogen Dynamics in Amorphous Ice with Density 40'

Speaker: Giovanni Romanelli (ISIS Rutherford Appleton Laboratory, UK)
10:20 Coffee break 30' ( Leonardo Building - Lobby )

10:50 - 12:10 MOLECULAR SIMULATIONS OF AQUEOUS SOLUTIONS

Convener: Ali Hassanali
- 10:50 Simulating Proton Transfer Reactions in Liquid Water by Artificial Neural Networks 30'
  
  Speaker: Tobias Morawietz (University of Vienna)
- 11:20 Outer-sphere ion pairs and clusters of densely charged ions supra-additively slow down water rotation 30'
  
  Speaker: Ana Vila Verde (Max Planck Institute, Potsdam)
- 11:50 CLOSING REMARKS 20'