𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L-tryptophan in aqueous solution

✍ Scribed by Janus J. Eriksen; Jógvan Magnus H. Olsen; Kȩstutis Aidas; Hans Ågren; Kurt V. Mikkelsen; Jacob Kongsted

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
683 KB
Volume
32
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

In this study, we have applied two different spanning protocols for obtaining the molecular conformations of L‐tryptophan in aqueous solution, namely a molecular dynamics simulation and a molecular mechanics conformational search with subsequent geometry re‐optimization of the stable conformers using a quantum mechanically based method. These spanning protocols represent standard ways of obtaining a set of conformations on which NMR calculations may be performed. The results stemming from the solute–solvent configurations extracted from the MD simulation at 300 K are found to be inferior to the results stemming from the conformations extracted from the MM conformational search in terms of replicating an experimental reference as well as in achieving the correct sequence of the NMR relative chemical shifts of L‐tryptophan in aqueous solution. We find this to be due to missing conformations visited during the molecular dynamics run as well as inaccuracies in geometrical parameters generated from the classical molecular dynamics simulations. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

📜 SIMILAR VOLUMES

A quantum chemical computational study o
A quantum chemical computational study of the relative stabilities of cis- and trans-platinum dichloride in aqueous solution
✍ Noel S. Hush; Jens Schamberger; George B. Bacskay 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 361 KB

Theoretical discussion of inorganic reaction mechanisms includes the role of the solvent, requiring estimates of thermodynamics of solvation in reactant, product or transition states. These are often made without reference to a "benchmark" calculation for a relatively simple, well-characterized syst

Equilibrium constants for association of
Equilibrium constants for association of caffeine and theophylline with aromatic salts in aqueous solutions studied by 1H NMR chemical shift measurements
✍ Ferenc Aradi; András Földesi 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 333 KB

The interaction of caffeine and theophylline with sodium benzoate and sodium salicylate has been studied in deuterium oxide at 35°C by measnring the aromatic salt-induced changes in the chemical shifts of the N-methyl protons. Taking into account the self-association of the N-methylxanthines, on the