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. 2018 Feb 6;8:2480. doi: 10.1038/s41598-018-20842-y

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© The Author(s) 2018

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Thermodynamic and kinetic parameter of chemical reactions. (A) The energy profile for a simple reversible reaction of complex formation. The species L and M are the initial reactants, LM is the complex formed, k_f and k_b are the rate constants for the association (forward) and dissociation (backward) reactions, respectively. ΔE_Af and ΔE_Ab state for the energy of activation for the forward and backward reaction, respectively, R is the ideal gas constant, and T is the temperature in Kelvin. (B) Diagram of the simulated system, which consists of twelve different molecules (M1-12) interacting with a ligand (L) with different affinities (K_Ds) and rate constants (k_fs are given in µmol.L⁻¹.s⁻¹ and k_bs in s⁻¹). (C) Dose-response curves for the formation of the complex LM1-LM12 as functions of [L]_free. The K_Dapps estimated with these curves were set as the control K_Ds for the formation of LM1-LM12 in our simulations.