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Using quantum chemistry to estimate chemical shifts in biomolecules.

ABSTRACT: An automated fragmentation quantum mechanics/molecular mechanics approach (AFNMR) has shown promising results in chemical shift calculations for biomolecules. Sample results for ubiquitin, and an RNA hairpin and helix are presented, and used to recent directions in quantum calculations. Trends in chemical shift are stable with regards to change in density functional or basis sets, and the use of the small "pcSseg-0" basis, which was optimized for chemical shift prediction [1], opens the way to more extensive conformational averaging, which can often be necessary, even for fairly well-defined structures.

SUBMITTER: Case DA

PROVIDER: S-EPMC7686263 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Using quantum chemistry to estimate chemical shifts in biomolecules.

Case David A DA

Biophysical chemistry 20200916

An automated fragmentation quantum mechanics/molecular mechanics approach (AFNMR) has shown promising results in chemical shift calculations for biomolecules. Sample results for ubiquitin, and an RNA hairpin and helix are presented, and used to recent directions in quantum calculations. Trends in chemical shift are stable with regards to change in density functional or basis sets, and the use of the small "pcSseg-0" basis, which was optimized for chemical shift prediction [1], opens the way to m ...[more]

PMID: 33035752

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Using quantum chemistry to estimate chemical shifts in biomolecules.

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Using quantum chemistry to estimate chemical shifts in biomolecules.

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