Listar por autoría "9553b957-9e28-41f5-9aa7-8c6ea3d086ab"
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Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer
Świderek, Katarzyna; Arafet Cruz, Kemel; Kohen, Amnon; Moliner, Vicent American Chemical Society (2017-02)Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these ... -
Parallel reaction pathways and noncovalent intermediates in thymidylate synthase revealed by experimental and computational tools
Kholodar, Svetlana; Ghosh, Ananda K; Świderek, Katarzyna; Moliner, Vicent; Kohen, Amnon National Academy of Sciences (2018)Thymidylate synthase was one of the most studied enzymes due to its critical role in molecular pathogenesis of cancer. Nevertheless, many atomistic details of its chemical mechanism remain unknown or debated, thereby ... -
QM/MM Calculations Suggest a Novel Intermediate Following the Proton Abstraction Catalyzed by Thymidylate Synthase
Wang, Zhen; Ferrer Castillo, Silvia; Moliner, Vicent; Kohen, Amnon American Chemical Society (2013-03-07)The cleavage of covalent C–H bonds is one of the most energetically demanding, yet biologically essential, chemical transformations. Two C–H bond cleavages are involved in the reaction catalyzed by thymidylate synthase ... -
QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step
Kanaan Izquierdo, Natalia; Martí Forés, Sergio; Moliner, Vicent; Kohen, Amnon American Chemical Society (2009)Thymidylate synthase (TS) is an enzyme that catalyzes a complex cascade of reactions. A theoretical study of the reduction of an exocyclic methylene intermediate by hydride transfer from the 6S position of 5,6,7,8-tetrahydrofolate ... -
The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism
Świderek, Katarzyna; Kohen, Amnon; Moliner, Vicent Royal Society of Chemistry (2015)The hydride transfer from C6 of tetrahydrofolate to the reaction's exocyclic methylene–dUMP intermediate is the rate limiting step in thymidylate synthase (TSase) catalysis. This step has been studied by means of QM/MM ...