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Workshop IV: Physical Frameworks for Sampling Chemical Compound Space
May 16 - 20, 2011
Organizing Committee |
Scientific Overview
Application/Registration |
Contact Us
Organizing Committee
Paul Ayers
(McMaster University)
David Beratan
(Duke University)
Edward Maginn
(University of Notre Dame)
Peter Politzer
(University of New Orleans)
Markus Reiher
(Swiss Federal Institute of Technology of Zurich)
Marialore Sulpizi
(Johannes Gutenberg-Universität Mainz)
Aidan Thompson
(Sandia National Laboratories)
Anatole von Lilienfeld
(Argonne National Laboratory)
Weitao Yang
(Duke University)
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Scientific Overview
This workshop concerns the physics of simulation methods that alter
chemical composition. For example, using chemical "transformations"
(or "alchemical transformations") that walk through chemical
compound space (CCS). Such changes can be performed continuously or
by jumping among discrete structures. Experts will present and
discuss progress in various areas including molecular library design,
redox processes, isomolar Monte Carlo or molecular dynamics simulation
in the (semi) grand canonical ensemble, generation of grand-canonical
ensemble distributions using classical statistical mechanical approaches,
or electronic structure theory based frameworks such as conceptual
density functional theory, or others. This workshop will bring together
an interdisciplinary community from physics, mathematics, biology,
materials sciences, and engineering, to discuss these topics.
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Confirmed Speakers
Igor Abrikosov
(Linköping University)
Dario Alfe
(University College London)
Paul Ayers
(McMaster University)
David Beratan
(Duke University)
Jochen Blumberger
(University College London)
Carlos Cardenas
(University of Chile)
Clemence Corminboeuf
(École Polytechnique Fédérale de Lausanne (EPFL))
Michel Cuendet
(New York University)
Michael Deem
(Rice University)
David Kofke
(SUNY Buffalo)
Ping Liu
(Brookhaven National Laboratory)
Edward Maginn
(University of Notre Dame)
Paul Mezey
(Memorial University of Newfoundland)
Olivier Michielin
(Swiss Institute of Bioinformatics)
Peter Minary
(Stanford University)
Alejandro Perez Paz
(New York University)
Herschel Rabitz
(Princeton University)
Markus Reiher
(Swiss Federal Institute of Technology of Zurich)
Jeffery Saven
(University of Pennsylvania)
Marialore Sulpizi
(Johannes Gutenberg-Universität Mainz)
Ivano Tavernelli
(École Polytechnique Fédérale de Lausanne (EPFL))
Alejandro Toro-Labbe
(Pontificia Universidad Catolica de Chile)
Sameer Varma
(Illinois Institute of Technology)
Toon Verstraelen
(Ghent University)
Anatole von Lilienfeld
(Argonne National Laboratory)
Nigel Wilding
(University of Bath)
Peter Wipf
(University of Pittsburgh)
Weitao Yang
(Duke University)
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Contact Us:
Institute for Pure and Applied Mathematics (IPAM)
Attn: CCSWS4
460 Portola Plaza
Los Angeles CA 90095-7121
Phone: 310 825-4755
Fax: 310 825-4756
Email: ipam@ucla.edu
Website:
http://www.ipam.ucla.edu/programs/ccsws4/
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