QM/MM investigation of the spectroscopic properties of the fluorophore of bacterial luciferase
G Giuliani, F Melaccio, S Gozem… - Journal of chemical …, 2021 - ACS Publications
… involving the reduced flavin mononucleotide (FMNH 2 ; 1 in … The crystal structure of the
luciferase/FMN complex (PDB ID … a cancelation of errors in combination with smaller basis sets …
luciferase/FMN complex (PDB ID … a cancelation of errors in combination with smaller basis sets …
[PDF][PDF] QM/MM Investigation of the Spectroscopic Properties of Bacterial Luciferase
… reaction involving the reduced flavin mononucleotide (FMNH2; … The crystal structure of the
luciferase/FMN complex (PDB ID … Mononucleotide Complex Combining Flexible Docking with …
luciferase/FMN complex (PDB ID … Mononucleotide Complex Combining Flexible Docking with …
[HTML][HTML] Molecular dynamics simulations on interactions of five antibiotics with luciferase of Vibrio Qinghaiensis sp.-Q67
W Yao, L Mo, L Fang, L Qin - Ecotoxicology and Environmental Safety, 2023 - Elsevier
… of five antibiotics with luciferase using molecular docking and … luciferase protein were
created, the topology of the complex … of FLuc first binds with flavin mononucleotide (FMN) to form …
created, the topology of the complex … of FLuc first binds with flavin mononucleotide (FMN) to form …
Computational Studies of Dinoflagellate Luciferase and Radical S-adenosyl-L-methionine Enzymes
PH Donnan - 2022 - etd.auburn.edu
… (E,S)-LO•LCF simulation with … complex, green for the LCF•LH−•O2 ternary complex starting
O2 on the re face of the intermediate, and in magenta for the LCF•LH−•O2 ternary complex …
O2 on the re face of the intermediate, and in magenta for the LCF•LH−•O2 ternary complex …
[HTML][HTML] Identification of potential riboflavin synthase inhibitors by virtual screening and molecular dynamics simulation studies
SNAM Aris, MZA Rahman, RNZR Abd Rahman… - Journal of King Saud …, 2021 - Elsevier
… The top three docked complexes from the virtual screening … coenzymes flavin mononucleotide
(FMN) and flavin adenine … In this study, the combined strategies of molecular modelling, …
(FMN) and flavin adenine … In this study, the combined strategies of molecular modelling, …
Mechanisms of viscous media effects on elementary steps of bacterial bioluminescent reaction
… them (reduced flavin mononucleotide), the complex non-steady … Rapid autoxidation of
reduced flavin after mixing with an air-… (it was shown by a molecular docking simulation [55]). The …
reduced flavin after mixing with an air-… (it was shown by a molecular docking simulation [55]). The …
Cryo-EM structure of the fatty acid reductase LuxC–LuxE complex provides insights into bacterial bioluminescence
Q Tian, J Wu, H Xu, Z Hu, Y Huo, L Wang - Journal of Biological Chemistry, 2022 - ASBMB
… flavin mononucleotide and fatty aldehydes as essential factors of light emission facilitated
study of bacterial … Among the molecular docking results, an ideal model showed that an …
study of bacterial … Among the molecular docking results, an ideal model showed that an …
Theoretical study on role of aliphatic aldehyde in bacterial bioluminescence
YQ Tang, Y Luo, YJ Liu - Journal of Photochemistry and Photobiology A …, 2021 - Elsevier
… reaction involving luciferase, reduced flavin mononucleotide (… docking, molecular dynamics
(MD) simulation and combined … complexes of the bacterial luciferase and F8C, F10C, F12C, …
(MD) simulation and combined … complexes of the bacterial luciferase and F8C, F10C, F12C, …
High content design of riboswitch biosensors: All-around rational module-by-module design
Y Wu, L Zhu, S Li, H Chu, X Wang, W Xu - Biosensors and Bioelectronics, 2023 - Elsevier
… software packages and molecular docking simulation. The RNA … of flavin mononucleotide
(FMN), purine, TPP, and other … of complex circuits and the optimal combination of independent …
(FMN), purine, TPP, and other … of complex circuits and the optimal combination of independent …
Discovery of RNA-targeted small molecules through the merging of experimental and computational technologies
EC Morishita - Expert Opinion on Drug Discovery, 2023 - Taylor & Francis
… (SL5), and the flavin mononucleotide (FMN) riboswitch, whose … (f) Docking is the most widely
used virtual screening approach. … , the atomic model of the RNA–small-molecule complex is …
used virtual screening approach. … , the atomic model of the RNA–small-molecule complex is …