It would often be useful in computer simulations to use an implicit description of solvation
effects, instead of explicitly representing the individual solvent molecules. Continuum …

Modern simulation and modeling approaches to investigation of biomolecular structure and
function rely heavily on a variety of methods—water models—to approximate the influence …

Adequate sampling of conformation space remains challenging in atomistic simulations,
especially if the solvent is treated explicitly. Implicit-solvent simulations can speed up …

Introduction Staphylococcus aureus (S. aureus) is a common cause of mastitis in dairy cows,
a condition that has a significant economic impact. S. aureus displays quorum sensing (QS) …

Background It is well recognized that the interphase chromatin of higher eukaryotes folds
into non-random configurations forming territories within the nucleus. Chromosome …

Molecular dynamics (MD) simulations based on the implicit solvent generalized Born (GB)
models can provide significant computational advantages over the traditional explicit solvent …

High‐performance implementations of molecular dynamics (MD) simulations play an
important role in the study of macromolecules. Recent advances in both hardware and …

An accurate description of the solvent environment is essential for realistic biomolecular
modeling. Within the explicit solvent framework, the movements of individual water …

We propose an approach for approximating electrostatic charge distributions with a small
number of point charges to optimally represent the original charge distribution. By …

Mycoplasma bovis pneumonia is a highly contagious respiratory infection caused by
Mycoplasma bovis. It is particularly prevalent in calves, posing a significant threat to animal …