We introduce a parallel Wang-Landau method based on the replica-exchange framework for
Monte Carlo simulations. To demonstrate its advantages and general applicability for …

We investigate a generic, parallel replica-exchange framework for Monte Carlo simulations
based on the Wang-Landau method. To demonstrate its advantages and general …

The structural mechanics of proteins that fold into functional shapes, polymers that
aggregate and form clusters, and organic macromolecules that bind to inorganic matter can …

The critical adsorption temperature (T CAP) and adsorption process of end-grafted polymer
chains with grafting density f on a homogeneous, attractive surface are studied using …

We introduce a generic, parallel Wang-Landau method that is naturally suited to
implementation on massively parallel, petaflop supercomputers. The approach introduces a …

This work explores the impact of knots, knot depth and motif of the threading terminus in
protein folding properties (kinetics, thermodynamics and mechanism) via extensive Monte …

The conformational properties of mixed polymer brushes made of polymers with different
stiffnesses are studied by using Monte Carlo computer simulations and the Scheutjens …

We developed a heuristic method for determining the ground-state degeneracy of
hydrophobic-polar (HP) lattice proteins, based on Wang-Landau and multicanonical …

The dynamic adsorption process of a semi-flexible polymer onto homogeneous attractive
surfaces is studied using dynamic Monte Carlo simulations. The adsorption time increases …

A deep neural network model generally consists of different modules that play essential
roles in performing a task. The optimal design of a module for use in modeling a physical …