A polymer chain of N atoms enjoys 3N-6 internal degrees of freedom, which gives rise to
infinitely many conformations. Even a simple model of N) 100 atoms where bond lengths …

A molecular motor is made of either a single macromolecule or a macromolecular complex.
Just like their macroscopic counterparts, molecular motors “transduce” input energy into …

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

The dynamics of proteins in solution includes a variety of processes, such as backbone and
side-chain fluctuations, interdomain motions, as well as global rotational and translational …

Motivation: Dynamic simulations of systems with biologically relevant sizes and time scales
are critical for understanding macromolecular functioning. Coarse-grained representations …

Elastic network models (ENMs) are entropic models that have demonstrated in many
previous studies their abilities to capture overall the important internal motions, with …

Exploring the landscape of large scale conformational changes such as protein folding at
atomistic detail poses a considerable computational challenge. Coarse-grained …

Chlorine atoms (Cl) are highly reactive toward hydrocarbons in the Earth's troposphere,
including the greenhouse gas methane (CH4). However, the regional and global CH4 sink …

Coarse-grained (CG) models provide a computationally efficient means to study
biomolecular and other soft matter processes involving large numbers of atoms correlated …

Here is presented an investigation of the use of normal modes in protein-protein docking,
both in theory and in practice. Upper limits of the ability of normal modes to capture the …