Conference Description
Computational chemistry has revolutionized the study of molecular processes by enabling the efficient use of allocated time and resources in designing processes, characterizing new materials, and discovering new drugs. The steady and consistent development of new methods and theoretical approaches, recent breakthroughs in GPU algorithms and massive compute resources available on the cloud and high performance computers, and machine learning/artificial intelligence advances have made it possible to predict molecular properties at a level of accuracy necessary for industrial use bringing computational chemistry to a new era.
The theme of the 2020 Computational Chemistry GRC is "Multiscale Modeling of Complex Systems: Methods and Applications". This conference aims at discussing grand challenges and breakthroughs in computational chemistry methods and applications for linking molecular structure and dynamics to function, free energy applications in studying chemical processes, quantum dynamics, multiscale modeling of materials and enzymes, advances in machine learning in computational chemistry, Integrating big data in drug discovery applications: from allostery to biologics design, and multiscale modeling for computer-aided drug design.
The 2020 conference will be held July 19-24 at Casteldelfells in Spain. We will be hosting exceptional speakers across disciplines in computational chemistry bringing together internationally leading scientists from academia and industry. As always, in the spirit of the GRC, we encourage the presentation of unpublished results in the conference.
A Gordon Research Seminar (GRS) for students and postdoctoral fellows will be held 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. The meeting will model 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.
The topics, speakers, and discussion leaders for the conference sessions are displayed below. The conference chair is currently developing their detailed program, which will include the complete meeting schedule, as well as the talk titles for all speakers. The detailed program will be available by March 19, 2020. Please check back for updates.
Linking Molecular Structure and Dynamics to Function
Discussion Leaders
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Andrea Cavalli (University of Bologna, Italy)
Speakers
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Syma Khalid (University of Southampton, United Kingdom)
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Marco De Vivo (Istituto Italiano di Tecnologia (IIT), Italy)
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Adrian Mulholland (University of Bristol, United Kingdom)
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Darrin York (Rutgers University, USA)
Methods and Applications in Free Energy Calculations
Discussion Leaders
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Chris Chipot (University of Illinois at Urbana-Champaign, USA / University of Lorraine, France)
Speakers
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William Jorgensen (Yale University, USA)
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Lee Woodcock (University of South Florida, USA)
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Hugo Gutierrez-De-Teran (Uppsala University, Sweden)
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Xinjun Hou (Pfizer, Inc., USA)
From Quantum Dynamics to Multiscale Modeling of Materials and Interfaces
Discussion Leaders
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Spiridoula Matsika (Temple University, USA)
Speakers
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Gerald Tanoury (Vertex Pharmaceuticals, USA)
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Sotiris Xantheas (Pacific Northwest National Laboratory, USA)
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Ana Nicoleta Bondar (Freie Universitaet Berlin, Germany)
Modeling Nucleic Acids
Discussion Leaders
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Modesto Orozco (Institute for Research in Biomedicine (IRB Barcelona), Spain)
Speakers
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Thomas Cheatham (University of Utah, USA)
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Pablo Dans (University of the Republic, Uruguay)
Modeling Functional Materials
Discussion Leaders
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Fernanda Duarte Gonzalez (University of Oxford, United Kingdom)
Speakers
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Seonah Kim (National Renewable Energy Laboratory, USA)
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Edward Sherer (Merck & Co. Inc., USA)
Using Machine Learning for Molecular Design
Discussion Leaders
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Natalie Fey (University of Bristol, United Kingdom)
Speakers
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Frank Noe (Freie Universität Berlin, Germany)
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Gianni De Fabritiis (Universitat Pompeu Fabra, Spain)
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Olexandr Isayev (University of North Carolina at Chapel Hill, USA)
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Tatjana Braun (Schrödinger GmbH, Germany)
Integrating Big Data in Drug Discovery Applications: From Allostery to Biologics Design
Discussion Leaders
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Kenneth Merz (Michigan State University, USA)
Speakers
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Ivet Bahar (University of Pittsburgh, USA)
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Rebecca Wade (Heidelberg Institute for Theoretical Studies / Heidelberg University, Germany)
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Chris de Graaf (Sosei Heptares, United Kingdom)
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Masha Niv (The Hebrew University of Jerusalem, Israel)
Multiscale Modeling for Computer-Aided Drug Design
Discussion Leaders
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Simone Fulle (Novo Nordisk A/S, Denmark)
Speakers
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Ronald Knegtel (Vertex Pharmaceuticals, USA)
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Silvia Lovera (UCB Biopharma, Belgium)
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Jeremy Smith (University of Tennessee / Center for Molecular Biophysics, Oak Ridge National Laboratory, USA)
Modeling Long-Scale Conformational Dynamics
Discussion Leaders
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Lee Woodcock (University of South Florida, USA)
Speakers
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Cecilia Clementi (Rice University, USA)
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Karissa Sanbonmatsu (Los Alamos National Laboratory, USA)
The GRC Power Hour™
Organizers:
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Zoe Cournia (Academy of Athens, Greece)
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Syma Khalid (University of Southampton, United Kingdom)
