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Data from molecular dynamics simulations in support of the role of human CES1 in the hydrolysis of Amplex Red

Lookup NU author(s): Professor Thomas von Zglinicki, Dr Satomi Miwa



This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).


© 2016 The Authors. 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.

Publication metadata

Author(s): Vistoli G, Treumann A, von Zglinicki T, Miwa S

Publication type: Article

Publication status: Published

Journal: Data in Brief

Year: 2016

Volume: 6

Pages: 865-870

Print publication date: 01/03/2016

Online publication date: 28/01/2016

Acceptance date: 19/01/2016

Date deposited: 19/04/2017

ISSN (electronic): 2352-3409

Publisher: Elsevier Inc.


DOI: 10.1016/j.dib.2016.01.031


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