The term molecular mechanics (MM) refers to the use of simple potential-energy functions
(eg, harmonic oscillator or Coulombic potentials) to model molecular systems. Molecular …

Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …

A computational technique is proposed which combines the string method with a sampling
technique to determine minimum free energy paths. The technique only requires to compute …

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

Molecular dynamics (MD) is an invaluable tool with which to study protein folding in silico.
Although just a few years ago the dynamic behavior of a protein molecule could be …

We report the application of Langevin dynamics to the physics-based united-residue
(UNRES) force field developed in our laboratory. Ten trajectories were run on seven …

Combining protein structure prediction algorithms and Metropolis Monte Carlo techniques,
we provide a novel method to explore all-atom energy landscapes. The core of the …

Transition path theory (TPT) has been recently introduced as a theoretical framework to
describe the reaction pathways of rare events between long lived states in complex systems …

The series Advances in Polymer Science presents critical reviews of the present and future
trends in polymer and biopolymer science including chemistry, physical chemistry, physics …

A recently introduced computational algorithm to extend time scales of atomically detailed
simulations is illustrated. The algorithm, milestoning, is based on partitioning the dynamics …