BUSCADOR RECOLECTA

1. Screening 2. Representative procedure for the organocatalyzed hydrophosphonylation reaction of carbonyl compounds generated in situ after oxidation of the starting alcohols 3. Representative procedure for the organocatalyzed hydrophosphonylation reaction starting from aldehydes 4. 1H, 13C{1H}-APT and 31P{1H} NMR spectra 5. HPLC chromatograms for final α-hydroxyphosphonates 5, Peer reviewed

Peer reviewed

Complete experimental section; copies of 1H and 13C NMR spectra for all new compounds; copies of the absorption (UV–vis) and excitation/emission spectra of complexes 3–6; decay curves and fitting data for the determination of the half-life time of complexes 3–6; Cartesian coordinates of all new optimized complexes 3–6 in the ground state using the wB97XD and M06-2X functionals; Cartesian coordinates of S1 optimized geometries using the wB97XD and M06-2X functionals; tables of calculated orbital energies (Hartree) and metal participation, along with the HOMO–LUMO gap (eV) using the wB97XD and M06-2X functionals for the ground state of 3–6; tables with the calculated vertical transitions for the lowest T1, T2, T3, S1, and S2 excited states of 3–6 with the wB97XD and M06-2X functionals; tables with the calculated emission properties from the S1 optimized geometry for the lowest T1, T2, T3, S1, and S2 excited states of 3–6 with the wB97XD and M06-2X functionals; crystallographic tables of compounds 1a, 1e, 3c, 3d, 3g and 7h; and discussion of the structures of compounds 1a, 1e, 3c, 3d, 3g, and 7h., Peer reviewed

Complete EDA and QTAIM results, MP2 optimizations, and a text file of all computed molecule Cartesian coordinates in a format for convenient visualization., Peer reviewed

Cartesian coordinates of all optimized systems (xyz); benchmarking studies for the [N···I···N]+ halonium system; analysis of the molecular electrostatic potential; analysis of the interaction energies; and complete results of the energy decomposition analysis and structural searches., Peer reviewed

Under creative commons license CC-BY 4.0., Combined data on the migration of the studied standards (m.d. or RF) and UV spectra on silica gel. Migration of standards under different conditions and their recorded on-silica gel UV spectra. UV spectra of the separate peaks were consistent with those of the model compounds studied.-- Fig. 1S Migration distance (m.d. in mm, RF = migration distance of analyte / migration distance of the elution front) of studied standards in classic SARA. Fig. 2S Migration distance (m.d. in mm, RF = migration distance of analyte / migration distance of the elution front) of studied standards in 23-step THF‒DCM‒C7 AMD gradient. Fig. 3S On silica UV spectra of some studied standards: A) 1-octadecene, B) Tetralin, C) 9,10-Dihydrophenanthrene, D) Ethyl-naphthalene, E) Pyrene, F) Benzo (ghi) perylene., Authors thank TOTAL RM (France) for financial support for this project., Peer reviewed

1 table. -- Table S1 caption. Description of the major NPIs considered., Peer reviewed

15 pages. -- This file includes: Supp. Fig. 1-13. -- Supp. Table 1. List of protein constructs used in this work: vector, expression system, detailed protein encoded, and reference study., Peer reviewed

Supplementary Data 1: ‘folded’ user guide. -- Supplementary Data 2: effect of image size and orientation. -- Supplementary Data 3: allometric scaling. -- Supplementary Data 4: additional tests. -- Supplementary table captions. -- Table S1. Sheet 1 ‘Rhinocerotidae’: dataset with the Rhinocerotidae dental sample used in the present study. Included references are detailed in this section. Sheet 2 ‘Additional samples’: ancillary information of the dental sample used in Supplementary Data 4. Included references are detailed in this section. -- Table S2. Selected parameters generated by our workflow on the Rhinocerotidae dataset included in Table S1 – Sheet 1. -- Table S3. Results of ordinary and phylogenetic regression tests. See Supplementary Data 2: allometric scaling (included in the Supplementary text). -- Supplementary figures S1–S8., Peer reviewed

18 pages. -- Supplementary Figures and Tables. -- Figure S1. Quality parameters for the MD simulations of RFK in complex with the products of its reaction. -- Figure S2. Impact of the starting conformation of RFK in complex with the products of its reaction on the MD trajectories of selected features. -- Figure S3. The conformational space of aPNPOx in monomer (left panels) and homodimer (right panels) states. -- Figure S4. Docking of hRFKop (1P4M) and hRFKcl (1Q9S) crystal structures to PNPOx crystallographic model. -- igure S5. Quality parameters for the MD simulations of hRFK:aPNPOx interaction models. -- Figure S6. MD simulations of hRFKop:aPNPOx putative interaction models. -- Figure S7. MD simulations of hRFKcl:aPNPOx putative interaction models. -- Figure S8. The aPNPOx interaction surface. -- Figure S9. Detail of the molecular coupling of hRFKop to aPNPOx in a representative model (R3). -- Figure S10. Detail of the molecular coupling of hRFKcl to aPNPOx in a representative model (R3). -- Figure S11. RFK and PNPOx protein:protein interactions networks retrieved from the BioGrid server (https://thebiogrid.org/). -- Table S1. Human FMN-dependent flavoproteins., Peer reviewed