Implication of Ab Initio, QM/MM, and molecular dynamics calculations on the prediction of the therapeutic potential of some selected HDAC inhibitors

Dushanan, Ramachandren ; Weerasinghe, Samantha ; Dissanayake, Dhammike P. ; Senthilinithy, Rajendram

Molecular simulation, 2022-11, Vol.48 (16), p.1464-1475 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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