ListarQFA_Articles por tema "free-energy surfaces"
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Parallel reaction pathways and noncovalent intermediates in thymidylate synthase revealed by experimental and computational tools
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 Theoretical Studies of a de Novo Retro-Aldolase Design
American Chemical Society (2019)The design of innovative enzymes is a standing goal to obtain original specific catalysts to work under mild conditions of temperature and pressure. Attempts to get artificial enzymes become particularly difficult when the ...