Conformational Ensembles from Experimental Data and Computer Simulations

Conformational Ensembles from Experimental Data and Computer Simulations

Tuesday Speaker Abstracts

Inferring Protein Structure from Sparse and Unreliable Experimental Data

Justin MacCallum University of Calgary, Calgary, AB, Canada

No Abstract

Averaged Experimental Data: From Algebra to Biology Enrico Ravera 1 , Luca Sgheri 2 , Giacomo Parigi 1 , Claudio Luchinat 1 . 1 University of Florence, Sesto Fiorentino, Italy, 2 National Research Council (CNR), Sesto Fiorentino, Italy. Calculating the expected experimental observables (e.g.: NMR, EPR, SAXS,…) from a given conformation, or ensemble thereof, is a trivial task. On the contrary finding the relative population of different conformers that compose the natural ensemble from the averaged experimental observables is an ill-posed inverse problem that admits an infinite number of solutions. Several approaches have been provided over the years to address this problem: here we will examine the relations among different approaches[1] and we will present results on some biological entities as obtained by a largest-weight approach.[2] [1] Ravera, Sgheri, Parigi, Luchinat, Phys. Chem. Chem. Phys., 2016, 18(8), 5686-5701; Bonomi, Heller, Camilloni, Venduscolo, Curr. Opin. Struct. Biol., 2017, 42, 106-116. [2] Cerofolini, Fields, Fragai, Geraldes, Luchinat, Parigi, Ravera, Svergun, Teixeira, J. Biol. Chem., 288, 30659-30671; Andralojc, Ravera, Salmon, Parigi, Al-Hashimi, Luchinat, Phys. Chem. Chem. Phys., 2016, 18(8), 5743-5752; Andralojc, Hiruma, Liu, Ravera, Nojiri, Parigi, Luchinat, Ubbink, Proc. Natl. Acad. Sci. USA, 2017, 114(10), E1840-E1847.

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