Article

Well-tempered metadynamics calculations of free energy surfaces of benzothiadiazine derivatives in aqueous solution

2023-11-17

Abstract excerpt

<h4>ABSTRACT</h4> KRAS oncogenes are the largest family of mutated RAS isoforms, participating in about 30% of all cancers. Due to their paramount medical importance, enormous effort is being devoted to the development of inhibitors using clinical tests, wet-lab experiments and drug design, being this a preliminary step in the process of creating new drugs, prior to synthesis and clinical testing. One central asp...

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Literature Corpus work: 94c20547-9465-5634-887a-bfeb58e4cb65
DOI: 10.1101/2023.11.15.567238

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Well-tempered metadynamics calculations of free energy surfaces of benzothiadiazine derivatives in aqueous solutionDOI 10.1101/2023.11.15.567238Read

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