title: Data from molecular dynamics simulations in support of the role of human CES1 in the hydrolysis of Amplex Red.
abstract: This data article contains the results of molecular dynamics (MD) simulations performed to assess the stability of the previously computed complex between the hCES1 structure and the Amplex Red (AR) substrate (Miwa et al., 2015) [1] and to compare the dynamic behavior of this complex with that of the corresponding hCES1-deacetylAR product. The study involves both standard molecular dynamics (MD) and steered (SMD) simulations to offer a quantitative comparison of the stability for the two complexes. With regard the standard MD runs, the data article graphically reports the r.m.s.d. profile of the ligand׳s atoms as well as the dynamic behavior of key contacts involving the catalytic Ser221 residue. The SMD simulations provide a comparison of the pull forces required to undock the two ligands and reveal that Van der Waals and hydrophobic interactions play a key role in complex stabilization.
authors.affiliation: Department Pharmaceutical Sciences, University of Milan, via Mangiagalli, 25, I-20133 Milan, Italy.
authors.forename: Giulio
authors.initials: G
authors.lastname: Vistoli
authors.affiliation: Newcastle University Protein and Proteome Analysis, Devonshire Building, Devonshire Terrace, Newcastle upon Tyne NE1 7RU, UK.
authors.forename: Achim
authors.initials: A
authors.lastname: Treumann
authors.affiliation: Institute for Cell & Molecular Biosciences and Newcastle University Institute for Ageing, Ageing Research Laboratories, Campus for Ageing and Vitality, Newcastle University, Newcastle upon Tyne NE4 5PL, UK.
authors.forename: Thomas von
authors.initials: Tv
authors.lastname: Zglinicki
authors.affiliation: Institute for Cell & Molecular Biosciences and Newcastle University Institute for Ageing, Ageing Research Laboratories, Campus for Ageing and Vitality, Newcastle University, Newcastle upon Tyne NE4 5PL, UK.
authors.forename: Satomi
authors.initials: S
authors.lastname: Miwa