Biological space can be thought of as the unabridged complement of gene products. Since it is defined by an organism’s genome it is large, but finite. By contrast, the combinatorial manifold of molecular compounds means that chemical compound space (CCS) is essentially boundless. Molecular biology and modern genomics offer unforeseen opportunities to explore CCS for the purposes of drug discovery, and for chemical influences on signaling and metabolic pathways. Methods of computational sciences, such as atomistic molecular dynamics and Monte Carlo schemes, frequently also combined with coarse-grained, continuous or quantum chemical models, have evolved to become powerful tools for tackling biomolecular problems that concern rational drug design, chemical genetics, design of enzyme catalysts, bio-inspired ligand design in organo- and bio-inorganic metal complexes, and control of protein folding. This workshop will bring together experts from all these fields.
(University of Washington)
Cecilia Clementi (Rice University)
Kendall Houk (University of California, Los Angeles (UCLA))
William Jorgensen (Yale University)
Ursula Roethlisberger (École Polytechnique Fédérale de Lausanne (EPFL))
Jeffery Saven (University of Pennsylvania)