ArticleThe journal of physical chemistry letters2022
Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation.
Article in The journal of physical chemistry letters, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Quantum vibrational spectroscopy with classical trajectories.Chemical science · 2026Review
- From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra.The journal of physical chemistry letters · 2024Review
- Investigating the Spectroscopy of the Gas Phase Guanine-Cytosine Pair: Keto versus Enol Configurations.The journal of physical chemistry letters · 2023Article
- Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings.Journal of chemical theory and computation · 2023Article
- Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region.The journal of physical chemistry. A · 2023Article
- Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this paper, we demonstrate the possibility to perform spectroscopy simulations of solvated biological species taking into consideration quantum effects and explicit solvation. We achieve this goal by interfacing our recently developed divide-and-conquer approach for semiclassical initial value representation molecular dynamics with the polarizable AMOEBABIO18 force field. The method is applied to the study of solvation of the thymidine nucleoside in two different polar solvents, water and
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Registered trials
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