Polarizable continuum solvation models are popular in both, quantum chemistry and in
biophysics, though typically with different requirements for the numerical methods. However …

Viruses are a class of complex and dynamic macromolecular machines that can virtually
infect all known life forms in the biosphere. This remarkable complexity results from a unique …

This work describes TABI-PB 2.0, an improved version of the treecode-accelerated
boundary integral Poisson-Boltzmann solver. The code computes the electrostatic potential …

High viscosity is a major challenge with protein therapeutics at extremely high
concentrations. To overcome this obstacle, it is essential to understand the relationship …

Molecular simulations of large biological systems, such as viral capsids, remains a
challenging task in soft matter research. On one hand, coarse-grained (CG) models attempt …

The development of scientific software is, more than ever, critical to the practice of science,
and this is accompanied by a trend towards more open and collaborative efforts …

Electrostatic interactions are crucial for the assembly, disassembly and stability of
proteinaceous viral capsids. Moreover, at the molecular scale, elucidating the organization …

Molecular assembly processes are generally driven by thermodynamic properties in
solutions. Atomistic modeling can be very helpful in designing and understanding complex …

Hydrogenases are a group of enzymes that have caught the interest of researchers in
renewable energies, due to their ability to catalyze the redox reaction of hydrogen. The …

Computational protein design, ab initio protein/RNA folding, and protein–ligand screening
can be too computationally demanding for explicit treatment of solvent. For these …