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The subtle balance between polarization, electrostatic, and non\u2010bonded interactions need to be accurately described to obtain good agreement between simulations and experiments. First principles approaches providing accurate configurational sampling through molecular dynamics may be a suitable choice to describe solvent effects on solute chemical\u2013physical properties and spectroscopic features, such as optical absorption of dyes. In this context, accurate energy potentials, obtained by hybrid implicit\/explicit solvation methods along with employing nonperiodic boundary conditions, are required to represent bulk solvent around a large solute\u2013solvent cluster. In this work, a novel strategy to simulate methanol solutions is proposed combining ab initio molecular dynamics, a hybrid implicit\/explicit flexible solvent model, nonperiodic boundary conditions, and time dependent density functional theory. As case study, the robustness of the proposed protocol has been gauged by investigating the microsolvation and electronic absorption of the anionic green fluorescent protein chromophore in methanol and aqueous solution. Satisfactory results are obtained, reproducing the microsolvation layout of the chromophore and, as a consequence, the experimental trends shown by the optical absorption in different solvents.<\/jats:p>","DOI":"10.1002\/jcc.26384","type":"journal-article","created":{"date-parts":[[2020,8,8]],"date-time":"2020-08-08T08:46:15Z","timestamp":1596876375000},"page":"2228-2239","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":28,"title":["Ab\u2010initio molecular dynamics and hybrid explicit\u2010implicit solvation model for aqueous and nonaqueous solvents: GFP<\/scp> chromophore in water and methanol solution as case study"],"prefix":"10.1002","volume":"41","author":[{"ORCID":"http:\/\/orcid.org\/0000-0002-8219-224X","authenticated-orcid":false,"given":"Umberto","family":"Raucci","sequence":"first","affiliation":[{"name":"Dipartimento di Scienze Chimiche Universit\u00e0 di Napoli Federico II, Complesso Universitario di M.S. 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