Solvent effects on catechol's binding affinity: investigating the role of the intra-molecular hydrogen bond through a multi-level computational approach

Abstract

The subtle interplay between the inter-molecular interactions established by catechol with the surrounding solvent and the intra-molecular hydrogen bond (HB) characterizing its conformational dynamics is investigated through a multi-level computational...

A Portrait of the Chromophore as a Young System—Quantum-Derived Force Field Unraveling Solvent Reorganization upon Optical Excitation of Cyclocurcumin Derivatives

“…Thereafter, the parameters for a reliable description of the most flexible degrees of freedom (shown in Figure 1) were obtained using the Frozen Internal Rotation Approximation (FIRA), as implemented in JOYCE [62,63]. Finally, to model the presence of coupled internal coordinates, we resorted to specific non-bonded intra-molecular LJ interactions, as in previous applications [64], which have been included for the coupling between the rotation of HO and OMe groups on both aromatic rings, i.e., the δ 1 and δ 2 coordinates, as shown in Figure 1.…”

A Portrait of the Chromophore as a Young System. Quantum-Derived Force Field Unraveling Solvent Reorganization Upon Optical Excitation of Cyclocurcumin Derivatives

“…Thereafter, the parameters for a reliable description of the most flexible degrees of freedom (shown in Figure 1), were obtained using the Frozen Internal Rotation Approximation (FIRA) as implemented in JOYCE. [64,65] Finally, to model the presence of coupled internal coordinates, we resorted to specific non-bonded intra-molecular LJ interactions, as in previous applications, [48,64,66,67] included for the coupling between the rotation of HO and OMe groups on both aromatic rings, i.e. the d1 and d2 coordinates as reported on in Figure 1.…”