Enzyme-substrate interactions in orotate-mimetic OPRT inhibitor complexes: a QM/MM analysis.

Autor: Kumar S; Quantum and Molecular Engineering Laboratory, Department of Chemical Engineering, Indian Institute of Technology Kharagpur, Kharagpur 721302, India. parag@che.iitkgp.ac.in., Rao NNS; Quantum and Molecular Engineering Laboratory, Department of Chemical Engineering, Indian Institute of Technology Kharagpur, Kharagpur 721302, India. parag@che.iitkgp.ac.in., Reddy KSSVP; Quantum and Molecular Engineering Laboratory, Department of Chemical Engineering, Indian Institute of Technology Kharagpur, Kharagpur 721302, India. parag@che.iitkgp.ac.in., Padole MC; Quantum and Molecular Engineering Laboratory, Department of Chemical Engineering, Indian Institute of Technology Kharagpur, Kharagpur 721302, India. parag@che.iitkgp.ac.in., Deshpande PA; Quantum and Molecular Engineering Laboratory, Department of Chemical Engineering, Indian Institute of Technology Kharagpur, Kharagpur 721302, India. parag@che.iitkgp.ac.in.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 Jan 27; Vol. 25 (4), pp. 3472-3484. Date of Electronic Publication: 2023 Jan 27.