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. 2020 Jan 7;12(1):37. doi: 10.3390/toxins12010037

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© 2020 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Computer generated views of the molecular interaction following a molecular dynamic simulation in a solvent box containing 8172 molecules of water, with a singly deprotonated molecule of ochratoxin A accounting for its state at a pH of 2.5 and when docked according to its highest affinity pose into an unconstrained (A1, interaction site detail, A2, full molecules displayed, A3, full molecule within solvent box displayed) and constrained (B1, interaction site detail, B2, full molecules displayed, B3, full molecule within solvent box displayed) conformation of β-(1,3)-d-glucans chain. The generated views corresponded to a 10-ns molecular dynamic simulation equilibrated at 310 K.