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

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.

Application of Molecular Dynamics Simulations in the Analysis of Cyclodextrin Complexes

“…In fact, MD is more than just an in silico microscope as it can be used to determine structural, energetic, and thermodynamic properties [22]. Further, the snapshots obtained from the MD simulations can be used, i.e., to increase the accuracy of the calculations of spectroscopic parameters [23].…”

The Physical Chemistry and Chemical Physics (PCCP) Section of the International Journal of Molecular Sciences in Its Publications: The First 300 Thematic Articles in the First 3 Years

“…This direction is represented by 39 articles [ 28 , 35 , 129 , 134 , 136 , 190 , 191 , 192 , 193 , 194 , 195 , 196 , 197 , 198 , 199 , 200 , 201 , 202 , 203 , 204 , 205 , 206 , 207 , 208 , 209 , 210 , 211 , 212 , 213 , 214 , 215 , 216 , 217 , 218 , 219 , 220 , 221 , 222 , 223 ]. Their distribution, according to the above types, is presented in Table 7 .…”

“…In principle, they can be divided into three groups; namely, ( a ) articles that deal with purely theoretical problems associated with assessing the quality of existing quantum–chemical calculation methods, their application for calculating certain other characteristics of the molecular structures and reactions of their formation; ( b ) articles devoted to the calculation of the parameters of molecular structures and the kinetics of organic compounds; and ( c ) articles devoted to the calculation of the parameters of molecular structures and the kinetics of inorganic and coordination compounds. In all these articles, studies (or their systematization in the case of review articles [ 194 , 220 , 222 , 223 ]) were carried out using either the most popular method nowadays (the DFT method), with functionals of different levels (for instance, B3LYP, OPBE, and M06), or the even more complex ab initio CCSD method. The articles in group ( a ) include [ 192 , 194 , 204 , 210 , 214 , 221 , 222 , 223 ].…”

“…In all these articles, studies (or their systematization in the case of review articles [ 194 , 220 , 222 , 223 ]) were carried out using either the most popular method nowadays (the DFT method), with functionals of different levels (for instance, B3LYP, OPBE, and M06), or the even more complex ab initio CCSD method. The articles in group ( a ) include [ 192 , 194 , 204 , 210 , 214 , 221 , 222 , 223 ]. Therefore, in the earliest of them, chronologically [ 192 ], a detective analysis of the radial distribution in the exchange energy, hinting at ideas about new types of density functionals, was dedicated to the specifics of the electronic structure of atoms, exploiting the intrinsic spherical symmetry.…”

Structure Solution of Nano-Crystalline Small Molecules Using MicroED and Solid-State NMR Dipolar-Based Experiments

“…Such a difference could lead to wrong estimate of strength of hydrogen bonding, since proton position can be labile to temperature [ 32 ]. The temperature effect can be involved in chemical shift calculation using density functional theory (DFT)-molecular dynamics [ 33 ].…”