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

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 desi...

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Bibliographic Details
Published inInternational journal of molecular sciences Vol. 22; no. 9; p. 4378
Main Authors Mazurek, Anna Helena, Szeleszczuk, Łukasz, Pisklak, Dariusz Maciej
Format Journal Article
LanguageEnglish
Published Switzerland MDPI AG 22.04.2021
MDPI
Subjects
ab initio
Accuracy
aiMD
Animals
Approximation
GIAO
GIPAW
Humans
Magnetic Resonance Imaging - methods
Magnetic Resonance Spectroscopy - methods
Molecular dynamics
Molecular Dynamics Simulation
NMR
Parameters
Quantum mechanics
Quantum Theory
Review
Simulation
Software
Time Factors
ab initio
GIAO
NMR
aiMD
molecular dynamics
GIPAW
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Summary: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.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-3
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ObjectType-Review-1
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms22094378