A practical guide to the simultaneous determination of protein structure and dynamics using metainference

Accurate protein structural ensembles can be determined with metainference, a Bayesian inference method that integrates experimental information with prior knowledge of the system and deals with all sources of uncertainty and errors as well as with system heterogeneity. Furthermore, metainference can be implemented using the metadynamics approach, which enables the computational study of complex biological systems requiring extensive conformational sampling. In this chapter, we provide a step-by-step guide to perform and analyse metadynamic metainference simulations using the ISDB module of the open-source PLUMED library, as well as a series of practical tips to avoid common mistakes. Specifically, we will guide the reader in the process of learning how to model the structural ensemble of a small disordered peptide by combining state-of-the-art molecular mechanics force fields with nuclear magnetic resonance data, including chemical shifts, scalar couplings and residual dipolar couplings.Comment: 49 pages, 9 figure

Conference of Microelectronic Research 1990

https://scholarworks.rit.edu/meec_archive/1003/thumbnail.jp

PRELIMINARY RESULTS ON SINGLE SPIN ASYMMETRY MEASUREMENTS IN INCLUSIVE p↑p REACTIONS AT HIGH P⊥ AND 16.5 GeV/c*

Nous présentons des résultats préliminaires sur les asymétries dans la production inclusive de pions, kaons et protons avec un faisceau polarisé de 16,5 GeV/c sur une cible d'hydrogène non polarisée. Ces données couvrent des moments transverses entre 1,0 et 2,7 GeV/c et xF voisin de zéro.Preliminary results are presented on the scattering asymmetries of pions, kaons, and protons produced inclusively from a 16.5 GeV/c polarized proton beam incident on an unpolarized hydrogen target. The data are for transverse momenta between 1.0 and 2.7 GeV/c and XF near zero