By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

The molecular details involved in the folding, dynamics, organization, and interaction of
proteins with other molecules are often difficult to assess by experimental techniques …

The ultimate microscope, directed at a cell, would reveal the dynamics of all the cell's
components with atomic resolution. In contrast to their real-world counterparts …

The Martini 3 force field is a full reparametrization of the Martini coarse-grained model for
biomolecular simulations. Due to the improved interaction balance, it allows for a more …

Integrins are heterodimeric glycoproteins crucial to the physiology and pathology of many
biological functions. As adhesion molecules, they mediate immune cell trafficking, migration …

In the current drug development process, molecular dynamics (MD) simulations have proven
to be very useful. This chapter provides an overview of the current applications of MD …

The MArtini Database (MAD-https://mad. ibcp. fr) is a web server designed for the sharing of
structures and topologies of molecules parametrized with the Martini coarse-grained (CG) …

Accurate modeling of the solvent environment for biological molecules is crucial for
computational biology and drug design. A popular approach to achieve long simulation time …

Cholesterol plays a crucial role in biomembranes by regulating various properties, such as
fluidity, rigidity, permeability, and organization of lipid bilayers. The latest version of the …

The outer lipopolysaccharide (LPS) membrane of Gram-negative bacteria forms the main
barrier for transport of antimicrobial molecules into the bacterial cell. In this study we develop …