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Published in 2023 at "Molecules"
DOI: 10.3390/molecules28062731
Abstract: Ordinary small molecule de novo drug design is time-consuming and expensive. Recently, computational tools were employed and proved their efficacy in accelerating the overall drug design process. Molecular dynamics (MD) simulations and a derivative of…
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Keywords:
dynamics simulations;
steered molecular;
simulations study;
molecular dynamics ... See more keywords