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Computational Chemistry
Gordon Research Conference

Theory and Simulation Across Scales in Molecular Science

Dates

July 24-29, 2016

Location

PGA Catalunya Business and Convention Centre
Girona, Spain

Organizers

Chair:
Adrian J. Mulholland

Vice Chair:
Angela Wilson

Meeting Description

Computation is increasingly central to all aspects of molecular science. Computational methods are demonstrating their growing impact in areas as diverse as catalysis, biophysics, surface science, spectroscopy and environmental science. Calculations offer the potential of uniquely detailed, atomic-level insight into mechanisms, dynamics and processes, and accurate predictions of molecular properties. Methodological and algorithmic developments, combined with computational advances (e.g. new architectures), are extending the scope and range of calculations. Highly accurate methods, and extensive simulations, promise quantitative comparison with experiments across chemistry, biochemistry and materials science. Theoretical developments are bringing electronic structure calculations into new regimes. Simulations can now access experimentally relevant timescales for large systems, leading to a fertile interplay of experiment and theory and offering unprecedented opportunities for validating and developing models. Multiscale methods (recognized in the 2013 Nobel Prize in Chemistry) are another key focus for development, combining different levels of theory to increase accuracy or access longer timescales and larger lengthscales.

The theme of the 2016 Computational Chemistry GRC is "Theory and Simulation Across Scales in Molecular Science". We aim for this conference to be the leading forum for this expanding field in 2016. It will focus on method development and state-of-the-art applications across computational molecular science. The 2016 conference will be held July 24-29 in Girona, Spain, the first time this prestigious Conference has been held in Europe since 2010. The schedule of outstanding speakers covers a wide range of computational disciplines. We will encourage cross-fertilization between areas. Open discussion sets the GRC apart from other conferences. The guiding principle of these meetings is to encourage discussion of ideas and new unpublished results by bringing together internationally leading scientists from academia, industry, and government.

We will also be hosting a research seminar for students prior to the conference to enable young researchers to share in the GRC experience. Participation of both senior and junior researchers is central to the Conference. We will continue the GRC tradition of an open and encouraging atmosphere for junior attendees and other conference newcomers, with the presentation of cutting-edge work at the forefront of the field, in an open and stimulating environment.

Related Meeting

This GRC was held in conjunction with the "Computational Chemistry" Gordon Research Seminar (GRS). Refer to the associated GRS program page for more information.

Contributors

Final Meeting Program

Sunday
4:00 pm - 8:00 pmArrival and Check-in
6:00 pmDinner
7:30 pm - 7:40 pmWelcome / Introductory Comments by GRC Site Staff
7:40 pm - 9:30 pmKeynote Session: Frontiers in Computational Molecular Science
Discussion Leader: Kenneth Merz (Michigan State University, USA)
7:40 pm - 8:00 pmIntroduction by Discussion Leader
8:00 pm - 8:35 pmRommie Amaro (University of California, San Diego, USA)
"Multi-Scale Dynamics: Molecules to Cells"
8:35 pm - 8:45 pmDiscussion
8:45 pm - 9:20 pmDavid Wales (University of Cambridge, United Kingdom)
"Multifunctional Energy Landscapes"
9:20 pm - 9:30 pmDiscussion
Monday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmCatalysis and Reactivity
Discussion Leader: Vicente Moliner (Jaume I University, Spain)
9:00 am - 9:15 amIntroduction by Discussion Leader
9:15 am - 9:45 amIgnacio Tunon (University of Valencia, Spain)
"Challenges in Computational Enzymology"
9:45 am - 9:55 amDiscussion
9:55 am - 10:25 amFahmi Himo (Stockholm University, Sweden)
"Quantum Chemical Modeling of Asymmetric Biocatalytic Reactions"
10:25 am - 10:35 amDiscussion
10:35 am - 11:05 amCoffee Break
11:05 am - 11:35 amJohan Aqvist (Uppsala University, Sweden)
"Entropy and Enzyme Catalysis"
11:35 am - 11:45 amDiscussion
11:45 am - 12:15 pmMarcus Elstner (Institute of Physical Chemistry, Karlsruhe Institute of Technology, Germany)
"Multi-Scale Methods for Electron and Exciton Transfer"
12:15 pm - 12:25 pmDiscussion
12:25 pm - 12:30 pmGeneral Discussion
12:30 pmLunch
1:30 pm - 4:30 pmFree Time
3:00 pm - 4:00 pmPower Hour
The GRC Power Hour is an optional informal gathering open to all meeting participants. It is designed to help address the challenges women face in science and support the professional growth of women in our communities by providing an open forum for discussion and mentoring.
Organizers: Angela Wilson (Michigan State University, USA) and Syma Khalid (University of Southampton, United Kingdom)
4:30 pm - 6:00 pmPoster Session
6:00 pm - 8:00 pmQuantum Chemistry
Discussion Leader: Julia Rice (IBM, USA)
6:00 pm - 6:15 pmIntroduction by Discussion Leader
6:15 pm - 6:40 pmGarnet Chan (Princeton University, USA)
"New Electronic Structure Methods for Computational Chemistry"
6:40 pm - 6:50 pmDiscussion
6:50 pm - 7:15 pmBenedetta Mennucci (University of Pisa, Italy)
"QM-Based Multiscale Strategies for Photo-Induced Processes in Embedded Systems"
7:15 pm - 7:25 pmDiscussion
7:25 pm - 7:50 pmAlexandre Tkachenko (Fritz Haber Institute of the Max Planck Society, Germany)
"Non-Covalent Van der Waals Interactions in Molecular Materials: A Solved Problem?"
7:50 pm - 8:00 pmDiscussion
8:00 pmDinner
Tuesday
7:30 am - 8:30 amBreakfast
8:30 amGroup Photo
9:00 am - 12:30 pmSimulation Across Scales
Discussion Leader: Victor Guallar (Barcelona Supercomputing Center, Spain)
9:00 am - 9:15 amIntroduction by Discussion Leader
9:15 am - 9:45 amModesto Orozco (Institute for Research in Biomedicine (IRB Barcelona), Spain)
"Multiscale Simulation of DNA"
9:45 am - 9:55 amDiscussion
9:55 am - 10:25 amQiang Cui (University of Wisconsin-Madison, USA)
"Understanding Metalloenzyme Catalysis with QM/MM Free Energy Simulations"
10:25 am - 10:35 amDiscussion
10:35 am - 11:05 amCoffee Break
11:05 am - 11:35 amTodd Martinez (Stanford University, USA)
"GPU-Accelerated Ab Initio Molecular Dynamics of Ground and Excited States"
11:35 am - 11:45 amDiscussion
11:45 am - 12:15 pmPeter Bolhuis (University of Amsterdam, The Netherlands)
"Bridging Length and Time Scales in Biomolecular Systems"
12:15 pm - 12:25 pmDiscussion
12:25 pm - 12:30 pmGeneral Discussion
12:30 pmLunch
1:30 pm - 4:30 pmFree Time
4:30 pm - 6:00 pmPoster Session
6:00 pm - 8:00 pmChemical Reactions and Dynamics
Discussion Leader: Angels Gonzalez-Lafont (Universitat Autonoma de Barcelona, Spain)
6:00 pm - 6:15 pmIntroduction by Discussion Leader
6:15 pm - 6:40 pmSharon Hammes-Schiffer (University of Illinois at Urbana-Champaign, USA)
"Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer"
6:40 pm - 6:50 pmDiscussion
6:50 pm - 7:15 pmJeremy Harvey (KU Leuven, Belgium)
"Insight into Enzyme Reactivity and Photophysics Using QM/MM and Molecular Dynamics"
7:15 pm - 7:25 pmDiscussion
7:25 pm - 7:50 pmIrene Burghardt (Goethe University Frankfurt, Germany)
"High-Dimensional Quantum Dynamics of Functional Organic Polymer Materials: Coherence and Correlations at the Nanoscale"
7:50 pm - 8:00 pmDiscussion
8:00 pmDinner
Wednesday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmBiomolecular Simulations and Drug Discovery
Discussion Leader: Woody Sherman (Schrodinger, USA)
9:00 am - 9:15 amIntroduction by Discussion Leader
9:15 am - 9:40 amZoe Cournia (Academy of Athens, Greece)
"Investigating the Structure and Dynamics of the PI3Kα Wild-Type and Oncogenic Mutants for Potential Allosteric Modulation"
9:40 am - 9:45 amDiscussion
9:45 am - 10:10 amAlessio Lodola (University of Parma, Italy)
"Designing Better Ligands with Metadynamics"
10:10 am - 10:15 amDiscussion
10:15 am - 10:45 amCoffee Break
10:45 am - 11:10 amHeidi Koldso (D. E. Shaw Research, USA)
"Permeation, Gating, and Modulation of a TRP Channel"
11:10 am - 11:15 amDiscussion
11:15 am - 11:40 amMarco De Vivo (Istituto Italiano di Tecnologia (IIT), Italy)
"Multiscale Molecular Simulations to Investigate Metalloenzymes of Pharmaceutical Relevance"
11:40 am - 11:45 amDiscussion
11:45 am - 12:10 pmPetra Imhof (Free University of Berlin, Germany)
"Communication in Proteins and Protein-Ligand Complexes"
12:10 pm - 12:15 pmDiscussion
12:15 pm - 12:30 pmGeneral Discussion
12:30 pmLunch
1:30 pm - 4:30 pmFree Time
4:30 pm - 6:00 pmPoster Session
6:00 pm - 8:00 pmFree Energy Methods and Enhanced Sampling
Discussion Leader: William Swope (IBM, USA)
6:00 pm - 6:15 pmIntroduction by Discussion Leader
6:15 pm - 6:40 pmGerhard Hummer (Max Planck Institute of Biophysics, Germany)
"Shoot First, Ask Questions Later"
6:40 pm - 6:50 pmDiscussion
6:50 pm - 7:15 pmFrank Noe (Freie Universität Berlin, Germany)
"Multi-Ensemble Markov Models: Thermodynamics and Rare-Event Kinetics"
7:15 pm - 7:25 pmDiscussion
7:25 pm - 7:50 pmLee Woodcock (University of South Florida, USA)
"Obtaining Accurate QM/MM Free Energies Using Novel Sampling and Reweighting Approaches"
7:50 pm - 8:00 pmDiscussion
8:00 pmDinner
Thursday
7:30 am - 8:30 amBreakfast
8:30 am - 9:00 amBusiness Meeting
Nominations for the Next Vice Chair; Fill in Conference Evaluation Forms; Discuss Future Site and Scheduling Preferences; Election of the Next Vice Chair
9:00 am - 12:30 pmMechanisms and Modelling
Discussion Leader: Maria Ramos (Instituto de Ciências, Tecnologias e Agroambiente (ICETA), Universidade do Porto, Portugal)
9:00 am - 9:15 amIntroduction by Discussion Leader
9:15 am - 9:45 amAdrian Roitberg (University of Florida, USA)
"Extending the Range of Simulations with Constant pH Methods"
9:45 am - 9:55 amDiscussion
9:55 am - 10:25 amMassimo Noro (Unilever Research & Development Port Sunlight Laboratory, United Kingdom)
"Modelling for Industrial Applications"
10:25 am - 10:35 amDiscussion
10:35 am - 11:05 amCoffee Break
11:05 am - 11:35 amAngelos Michaelides (University College London, United Kingdom)
"Interfacial and Confined Water: Insight from Atomistic and Ab Initio Methods"
11:35 am - 11:45 amDiscussion
11:45 am - 12:15 pmJan Jensen (University of Copenhagen, Denmark)
"Quantum Biochemistry"
12:15 pm - 12:25 pmDiscussion
12:25 pm - 12:30 pmGeneral Discussion
12:30 pmLunch
1:30 pm - 4:30 pmFree Time
4:30 pm - 6:00 pmPoster Session
6:00 pm - 8:00 pmSimulations: Pushing the Boundaries
Discussion Leader: Sarah Harris (University of Leeds, United Kingdom)
6:00 pm - 6:15 pmIntroduction by Discussion Leader
6:15 pm - 6:40 pmRebecca Wade (Heidelberg Institute for Theoretical Studies / Heidelberg University, Germany)
"The Charged Affairs of Proteins: Simulating the Weak and the Strong"
6:40 pm - 6:50 pmDiscussion
6:50 pm - 7:15 pmSyma Khalid (University of Southampton, United Kingdom)
"Membrane Simulations at Multiple Scales: Successes, Limitations and Outlook"
7:15 pm - 7:25 pmDiscussion
7:25 pm - 7:50 pmRoss Walker (San Diego Supercomputer Center, USA)
"Taking Molecular Dynamics Beyond 11: The Importance of Hardware+Software Co-Design"
7:50 pm - 8:00 pmDiscussion
8:00 pmDinner
Friday
7:30 am - 8:30 amBreakfast
9:00 amDeparture
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