Towards design of drugs and delivery systems with the Martini coarse-grained model - Archive ouverte HAL Access content directly
Journal Articles QRB Discovery Year : 2022

Towards design of drugs and delivery systems with the Martini coarse-grained model

Alessio Bartocci
Martina Pannuzzo
Simone Albani
Alessandro Marchetto
Brian Jiménez-García
Giulia Rossetti
Marco Cecchini
Sangwook Wu

Abstract

Coarse-grained (CG) modelling with the Martini force field has come of age. By combining a variety of bead types and sizes with a new mapping approach, the newest version of the model is able to accurately simulate large biomolecular complexes at millisecond timescales. In this perspective, we discuss possible applications of the Martini 3 model in drug discovery and development pipelines and highlight areas for future development. Owing to its high simulation efficiency and extended chemical space, Martini 3 has great potential in the area of drug design and delivery. However, several aspects of the model should be improved before Martini 3 CG simulations can be routinely employed in academic and industrial settings. These include the development of automatic parameterisation protocols for a variety of molecule types, the improvement of backmapping procedures, the description of protein flexibility and the development of methodologies enabling efficient sampling. We illustrate our view with examples on key areas where Martini could give important contributions such as drugs targeting membrane proteins, cryptic pockets and protein–protein interactions and the development of soft drug delivery systems.
Fichier principal
Vignette du fichier
towards-design-of-drugs-and-delivery-systems-with-the-martini-coarse-grained-model (1).pdf (1.79 Mo) Télécharger le fichier
Origin : Publisher files allowed on an open archive

Dates and versions

hal-03864646 , version 1 (25-11-2022)

Identifiers

Cite

Lisbeth Kjølbye, Gilberto Pereira, Alessio Bartocci, Martina Pannuzzo, Simone Albani, et al.. Towards design of drugs and delivery systems with the Martini coarse-grained model. QRB Discovery, 2022, 3, pp.e19. ⟨10.1017/qrd.2022.16⟩. ⟨hal-03864646⟩
13 View
11 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More