Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces.

De Luca, Giorgio; Petrosino, Francesco; Di Salvo, Javier Luque; Chakraborty, Sudip; Curcio, Stefano

De Luca, Giorgio; Petrosino, Francesco; Di Salvo, Javier Luque; Chakraborty, Sudip; Curcio, Stefano.

Afiliação

De Luca G; Institute on Membrane Technology, ITM-CNR, Ponte P. Bucci, Arcavacata, 87036 Rende (CS), Cosenza, Italy.
Petrosino F; Department of Computer Engineering, Modeling, Electronics and Systems (D.I.M.E.S.), University of Calabria, Via- P. Bucci, Cubo-42A, 87036 Rende (CS), Italy.
Di Salvo JL; Dipartimento di Ingegneria (DI), Università degli Studi di Palermo- viale delle Scienze Ed.6, 90128 Palermo (PA), Italy.
Chakraborty S; Department of Computer Engineering, Modeling, Electronics and Systems (D.I.M.E.S.), University of Calabria, Via- P. Bucci, Cubo-42A, 87036 Rende (CS), Italy.
Curcio S; Department of Computer Engineering, Modeling, Electronics and Systems (D.I.M.E.S.), University of Calabria, Via- P. Bucci, Cubo-42A, 87036 Rende (CS), Italy.

Sep Purif Technol ; 282: 120125, 2022 Feb 01.

Article em En | MEDLINE | ID: mdl-34785982

Palavras-chave

Closed and open structures; Density Functional calculations; Long-range interaction potential energies; Molecular Mechanics and Dynamics simulations; SARS-CoV-2 spike proteins; Surface affinity descriptors

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article