التفاصيل البيبلوغرافية
| العنوان: |
Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation |
| المؤلفون: |
Fabio Gabas (1976041), Riccardo Conte (1373322), Michele Ceotto (1373325) |
| سنة النشر: |
2022 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, recently developed divide, quantum vibrational spectroscopy, perform spectroscopy simulations, experimental evidence concerning, consideration quantum effects, explicitly solvated thymidine, well reproduced, two solvents, thymidine nucleoside, semiclassical approximation, n <, limited accuracy, different behavior, conquer approach, computationally affordable, >- dimethylformamide, 2476 atoms |
| الوصف: |
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 N , N -dimethylformamide. Such systems are made of up to 2476 atoms. Experimental evidence concerning the different behavior of thymidine in the two solvents is well reproduced by our study, even though quantitative estimates are hampered by the limited accuracy of the classical force field employed. Overall, this study shows that semiclassically approximate quantum dynamical studies of explicitly solvated biological systems are both computationally affordable and insightful. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Quantum_Vibrational_Spectroscopy_of_Explicitly_Solvated_Thymidine_in_Semiclassical_Approximation/19114330 |
| DOI: |
10.1021/acs.jpclett.1c04087.s002 |
| الاتاحة: |
https://doi.org/10.1021/acs.jpclett.1c04087.s002 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.69BD474D |
| قاعدة البيانات: |
BASE |