A set of transferable local scaling factors is established for assignment of infrared spectra of molecular systems of biological interest experimentally recorded under gas-phase conditions. Each scaling factor is specific for an experimentally observable vibrational mode chosen among those bringing significant structural information. Those factors are provided for harmonic calculations at the DFT B3LYP and DFT B3PW91 levels respectively with 7 and 2 different basis sets. The used training set of neutral molecules comprises nucleobases, aminoacids, peptides, sugars, and neurotransmitters. The proposed specific scaling factors usable for unambiguous conformer assignments lead to typical prediction errors ca. 10 cm(-1) for free and moderately hydrogen-bonded group frequencies with red-shifts up to 200 cm(-1).
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/jp805854q | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
How does attention deficit/hyperactivity disorder affect driving behavior components? Baseline findings from Persian traffic cohort.
Chin J Traumatol
January 2025
Road Traffic Injury Research Center, Tabriz University of Medical Sciences, Tabriz, Iran. Electronic address:
Purpose: Attention-deficit/hyperactivity disorder (ADHD) increases the risk of road traffic injuries through various mechanisms including higher risky driving behaviors. Therefore, drivers with ADHD are shown to be more prone to road traffic injuries. This study was conducted in a community-based sample of drivers to determine how ADHD affects driving behavior components.
View Article and Find Full Text PDFBlood pressure targets, medication considerations and special concerns in elderly hypertension III: Focus on stroke and neurodegenerative disorders.
J Formos Med Assoc
January 2025
Department of Neurology, National Taiwan University Hospital, Taipei, Taiwan. Electronic address:
Controlling hypertension has become an important issue in the elderly population in whom neurological comorbidities are highly prevalent. Most of the large-scale trials focusing on hypertension management in older populations have excluded patients with comorbid neurological disorders. However, this population requires special considerations, as the benefits of antihypertensive agents are mostly uncertain and there is a higher risk of adverse events.
View Article and Find Full Text PDFChronic Low Back Pain Causal Risk Factors Identified by Mendelian Randomization: a Cross-Sectional Cohort Analysis.
Spine J
January 2025
Department of Orthopaedic Surgery, University of California, San Francisco.
Background Context: There are a number of risk factors- from biological, psychological, and social domains- for non-specific chronic low back pain (cLBP). Many cLBP treatments target risk factors on the assumption that the targeted factor is not just associated with cLBP but is also a cause (i.e, a causal risk factor).
View Article and Find Full Text PDFPsychosocial impact associated with a multicancer early detection test (PATHFINDER): a prospective, multicentre, cohort study.
Lancet Oncol
January 2025
Health Systems and Population Health, University of Washington, Seattle, WA, USA. Electronic address:
Background: PATHFINDER was a prospective cohort study of multicancer early detection (MCED) testing in an outpatient ambulatory population. The aim of this study is to report the patient-reported outcomes (PROs) collected as secondary and exploratory measures in the PATHFINDER study.
Methods: PATHFINDER is a prospective, multicentre, cohort study that enrolled existing healthy ambulatory outpatients at seven health networks in the USA, including hospitals, academic medical centres, and integrated health systems.
Decoding the blueprint of receptor binding by filoviruses through large-scale binding assays and machine learning.
Cell Host Microbe
January 2025
Department of Pathology, Microbiology, and Immunology, School of Veterinary Medicine, University of California, Davis, CA 95616, USA. Electronic address:
Evidence suggests that bats are important hosts of filoviruses, yet the specific species involved remain largely unidentified. Niemann-Pick C1 (NPC1) is an essential entry receptor, with amino acid variations influencing viral susceptibility and species-specific tropism. Herein, we conducted combinatorial binding studies with seven filovirus glycoproteins (GPs) and NPC1 orthologs from 81 bat species.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!