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Multiscale modeling for interpreting nuclear magnetic resonance relaxation in flexible molecules
Author(s) -
Zerbetto Mirco,
Polimeno Antonino
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25215
Subject(s) - computer science , flexibility (engineering) , basis (linear algebra) , software , degrees of freedom (physics and chemistry) , relaxation (psychology) , statistical physics , parametrization (atmospheric modeling) , set (abstract data type) , focus (optics) , formalism (music) , physics , mathematics , quantum mechanics , psychology , social psychology , musical , art , statistics , geometry , optics , visual arts , programming language , radiative transfer
In this tutorial review, we provide a comprehensive description of a multiscale methodology tailored to the calculation of nuclear magnetic resonance (NMR) relaxation data of flexible molecules, based on the definition, parametrization, and solution of a Smoluchowski equation defined for a set of relevant molecular coordinates. While the method is applicable in principle to any collection of internal degrees of freedom, here we focus on flexibility described in terms of torsion angles under the paradigm of what we call the diffusive chain model. The theoretical basis of the multiscale stochastic approach to NMR spectroscopy is provided in detail. Computational aspects are discussed, pointing at a suggested set of specific software packages. To give to this contribution a hands‐on component, a self‐contained tutorial is made available as Supporting Information with the discussion of some examples taken from recently published studies.