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Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions
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SYSNO ASEP 0396144 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions Author(s) Dračínský, Martin (UOCHB-X) RID, ORCID
Möller, H. M. (DE)
Exner, T. E. (DE)Number of authors 3 Source Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 9, č. 8 (2013), s. 3806-3815Number of pages 10 s. Language eng - English Country US - United States Keywords ab initio molecular dynamics ; NMR spectroscopy ; DFT calculations ; hydration Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA13-24880S GA ČR - Czech Science Foundation (CSF) Institutional support UOCHB-X - RVO:61388963 UT WOS 000323193500052 EID SCOPUS 84882404547 DOI 10.1021/ct400282h Annotation Car-Parrinello molecular dynamics simulations were performed for N-methyl acetamide as a small test system for amide groups in protein backbones, and NMR chemical shifts were calculated based on the generated ensemble. If conformational sampling and explicit solvent molecules are taken into account, excellent agreement between the calculated and experimental chemical shifts is obtained. These results represent a landmark improvement over calculations based on classical molecular dynamics (MD) simulations especially for amide protons, which are predicted too high-field shifted based on the latter ensembles. We were able to show that the better results are caused by the solute-solvents interactions forming shorter hydrogen bonds as well as by the internal degrees of freedom of the solute. Inspired by these results, we propose our approach as a new tool for the validation of force fields due to its power of identifying the structural reasons for discrepancies between the experimental and calculated data. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2014
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