A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations

Anna Helena Mazurek; Łukasz Szeleszczuk; Dariusz Maciej Pisklak

doi:10.3390/ijms22094378

A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations

Int J Mol Sci. 2021 Apr 22;22(9):4378. doi: 10.3390/ijms22094378.

Authors

Anna Helena Mazurek¹, Łukasz Szeleszczuk², Dariusz Maciej Pisklak²

Affiliations

¹ Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Doctoral School, Medical University of Warsaw, Banacha 1 Str., 02-093 Warsaw, Poland.
² Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 Str., 02-093 Warsaw, Poland.

Abstract

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems. From the analysis of the published works describing the applications of such combinations, it was concluded that including fast, small-amplitude motions through aiMD has a noticeable effect on the accuracy of NMR parameters calculations.

Keywords: GIAO; GIPAW; NMR; ab initio; aiMD; molecular dynamics.

Publication types

Review

MeSH terms

Animals
Humans
Magnetic Resonance Imaging / methods*
Magnetic Resonance Spectroscopy / methods*
Molecular Dynamics Simulation*
Quantum Theory*
Time Factors