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Hi, There will be a special SATE/iCER seminar Friday - information is below (note different room) Refreshments at 1:15pm in BPS1300. Phil Duxbury Special SATE/iCER seminar, BPS 1300 April 1:30pm-2:30pm Friday April 11 Discrete Distance Geometry and Molecular Structure Calculation Professor Carlile Lavor (University of Campinas, Brazil) Short Bio: Carlile Lavor is a mathematician and received his Ph.D. degree in Computer Science at the Federal University of Rio de Janeiro, in 2001. In 2006, he obtained his Habilitation in Combinatorics at the University of Campinas, where he is currently an Associate Professor. His main research interests are "Distance Geometry and Applications" and "Quantum Information". Abstract: the determination of the 3D structure of a protein, which is associated to its biological properties, is a very important problem in computational chemistry. Nuclear Magnetic Resonance experiments can provide distances between some atom pairs of a protein molecule and the problem is to calculate the protein structure by exploiting the distance information. Classicaly, this problem is solved by continuous global optimization methods and one of the difficulties is that the number of local minimizers increase exponentially with the protein size. We define an artificial ordering on the atoms of the protein that allows us to formulate the problem as a combinatorial search and solve it in an efficient way by an exact algorithm in the case of precise distances. We will discuss what happens when we consider inexact distances and present some new research directions. ---------------------------------------------------------------------------