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Giovannelli E, Procacci P, Cardini G, Pagliai M, Volkov V, Chelli R.Giovannelli E, et al. Among authors: procacci p.J Chem Theory Comput. 2017 Dec 12;13(12):5874-5886. doi: 10.1021/acs.jctc.7b00594. Epub 2017 Nov 30.J Chem Theory Comput. 2017.PMID: 28992706
Giovannelli E, Cioni M, Procacci P, Cardini G, Pagliai M, Volkov V, Chelli R.Giovannelli E, et al. Among authors: procacci p.J Chem Theory Comput. 2017 Dec 12;13(12):5887-5899. doi: 10.1021/acs.jctc.7b00595. Epub 2017 Nov 30.J Chem Theory Comput. 2017.PMID: 29112430
Procacci P.Procacci P.J Chem Theory Comput. 2018 Jul 10;14(7):3890-3902. doi: 10.1021/acs.jctc.8b00305. Epub 2018 Jun 20.J Chem Theory Comput. 2018.PMID: 29874073
The synthetic ligands have been parametrized using the recently released GAFF2 general force field [ http://ambermd.org ] by means of the automated assignment tool PrimaDORAC [ Procacci , P. J. Chem. Inf. MODEL: 2017 , 57 , 1240 ]. As an important byproduct, this wo …
The synthetic ligands have been parametrized using the recently released GAFF2 general force field [ http://ambermd.org ] by means of the au …