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.

Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation / F. Gabas, R. Conte, M. Ceotto. - In: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS. - ISSN 1948-7185. - 13:5(2022 Feb 03), pp. 1350-1355. [10.1021/acs.jpclett.1c04087]

Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation

F. Gabas
Primo
;
R. Conte
Secondo
;
M. Ceotto
Ultimo
2022

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 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.
Settore CHIM/02 - Chimica Fisica
   Divide and Conquer ad initio semiclassical molecular dynamics for spectropic calculations of complex systems (SEMICOMPLEX)
   SEMICOMPLEX
   EUROPEAN COMMISSION
   H2020
   647107

   Studio teorico-computazionale della bonifica fotocatalitica di atmosfere inquinate (QURE)
   QURE
   MINISTERO DELL'ISTRUZIONE E DEL MERITO
   R16KN7XBRB
3-feb-2022
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/909940
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