Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis.
André Flores Dos SantosMirkos Ortiz MartinsJeronimo LameiraJéssica de O AraújoMarcela Sagrilo FrizzoCarolina Bordin DavidsonDiulie Valente de SouzaAlencar Kolinski MachadoSérgio Roberto MortariDaniel Moro DruzianMariana Zancan TonelIvana Zanella da SilvaSolange Binotto FaganPublished in: Journal of molecular modeling (2023)
Computational simulations of the ab initio with SIESTA code, LDA approximations, and an energy shift of 0.05 eV. Molecular docking simulations were performed in the AutoDock Vina software integrated with the AMDock Tools Software using the AMBER force field. GO, GO@2.5Heparin, and GO@5Heparin were synthesized by Hummers and impregnation methods, respectively, and characterized by X-ray diffraction and surface contact angle.