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.
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)
Weitao Yang (Duke University)