Kinetics of Drug Release from Clay Using Enhanced Sampling Methods

• Auteurs principaux: Ana Borrego-Sánchez (Auteur), Jayashrita Debnath (Auteur), Michele Parrinello (Auteur)
• Format: Livre
• Publié: MDPI AG, 2022-11-01T00:00:00Z.
• Sujets: article
• Accès en ligne: Connect to this object online.

A key step in the development of a new drug, is the design of drug-excipient complexes that lead to optimal drug release kinetics. Computational chemistry and specifically enhanced sampling molecular dynamics methods can play a key role in this context, by minimizing the need for expensive experimen...