Ab‐initio molecular dynamics and hybrid explicit‐implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study-Reference-Cited by-同舟云学术

Ab‐initio molecular dynamics and hybrid explicit‐implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study

Published:2020-08-08 Issue:26 Volume:41 Page:2228-2239
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Raucci Umberto¹^ORCID,Perrella Fulvio¹^ORCID,Donati Greta¹²^ORCID,Zoppi Maria¹,Petrone Alessio¹^ORCID,Rega Nadia¹³^ORCID

Affiliation:

1. Dipartimento di Scienze ChimicheUniversità di Napoli Federico II, Complesso Universitario di M.S. Angelo Naples Italy

2. Dipartimento di Chimica e Biologia “Adolfo Zambelli"Università di Salerno Fisciano Italy

3. Center for Advanced Biomaterials for Healthcare@CRIB Naples Italy

Funder

Gaussian Inc.

Ministero dell'Istruzione, dell'Università e della Ricerca

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26384

Reference122 articles.

1. Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies

2. Absorption and Emission Spectral Shapes of a Prototype Dye in Water by Combining Classical/Dynamical and Quantum/Static Approaches

3. The mechanism of a green fluorescent protein proton shuttle unveiled in the time-resolved frequency domain by excited state ab initio dynamics

4. Deformable stochastic boundaries in molecular dynamics

Cited by 29 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Conical Intersection Accessibility Dictates Brightness in Red Fluorescent Proteins;Journal of the American Chemical Society;2024-06-17

2. Conformational and environmental effects on the electronic and vibrational properties of dyes for solar cell devices;The Journal of Chemical Physics;2024-05-24

3. Exploring solvatochromism: A comprehensive analysis of research data;Microchemical Journal;2024-03

4. Photophysics of a nucleic acid–protein crosslinking model strongly depends on solvation dynamics: an experimental and theoretical study;Physical Chemistry Chemical Physics;2024

5. DFT investigation on the structural and vibrational behaviours of the non-protein amino acids in hybrid explicit/continuum solvent: a case of the zwitterions γ-aminobutyric and α − aminoisobutyric acids;Journal of Molecular Modeling;2023-12-29