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

Advances in synthetic biology and genetic engineering are bringing into the spotlight a wide
range of bio-based applications that demand better sensing and control of biological …

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 …

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 …

Coarse-grained force fields (CG FFs) such as the Martini model entail a predefined, fixed set
of Lennard-Jones parameters (building blocks) to model virtually all possible nonbonded …

MolMod, a web-based database for classical force fields for molecular simulations of fluids
[Mol. Sim. 45, 10 (2019), 806–814], was extended to transferable force fields. Eight …

Hypothesis Understanding and manipulating the oil/water interface is important across
various industries, including food, pharmaceuticals, cosmetics, and detergents. Many of …

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 …

The Martini force field is one of the most popular coarse-grained (CG) models used in
molecular dynamics (MD) simulations, with many applications in diverse fields, from …

In the last quarter-century, the field of molecular dynamics (MD) has undergone a
remarkable transformation, propelled by substantial enhancements in software, hardware …