Molecular Dynamics in Computer-Aided Drug Discovery: Unveiling Insights into Biomolecular Interactions

BENTHAM SCIENCE PUBLISHERS eBooks, Год журнала: 2024, Номер unknown, С. 17 - 47

Опубликована: Окт. 9, 2024

Computer-aided drug discovery (CADD) has revolutionized the field of pharmaceutical research by providing efficient tools for predicting and optimizing drug-target interactions. Molecular dynamics (MD) simulations, an essential technique within CADD, play a crucial role in understanding dynamic behavior biomolecules their interactions with potential candidates. In this chapter, we explore principles, methodologies, applications, advancements MD simulations context discovery. It highlights how can provide detailed insights into biomolecular systems' structural dynamics, energetics, kinetics, facilitating rational design novel therapeutics. By shedding light on remarkable aim to underscore significance accelerating process driving development targeted drugs.

Язык: Английский

Computational Methods for Disentangling Host-Pathogen Interaction Landscapes

Elsevier eBooks, Год журнала: 2024, Номер unknown

Опубликована: Янв. 1, 2024

Язык: Английский