The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

Molecular dynamics simulations have evolved into a mature technique that can be used
effectively to understand macromolecular structure-to-function relationships. Present …

Tissue, cell, and nucleus morphology change during tumor progression. In 2D confluent cell
cultures, different tissue states, such as fluid (unjammed) and solid (jammed), are correlated …

The growing interest for comparing protein internal dynamics owes much to the realisation
that protein function can be accompanied or assisted by structural fluctuations and …

The multiscaling quantum mechanics/molecular mechanics (QM/MM) approach was
introduced in 1976, while the extensive acceptance of this methodology started in the 1990s …

It has become customary to conceptualize the living cell as an intricate piece of machinery,
different to a man-made machine only in terms of its superior complexity. This familiar …

Molecular dynamics simulation methods produce trajectories of atomic positions (and
optionally velocities and energies) as a function of time and provide a representation of the …

Exploring recent developments in the field, Coarse-Graining of Condensed Phase and
Biomolecular Systems examines systematic ways of constructing coarse-grained …

Molecular dynamics are essential for protein function. In some cases these dynamics involve
the interconversion between ground state, highly populated conformers and less populated …

Myriad biological processes proceed through states that defy characterization by
conventional atomic-resolution structural biological methods. The invisibility of these …