Linear scaling computation of forces for the domain-decomposition linear Poisson-Boltzmann method.

The Linearized Poisson-Boltzmann (LPB) equation is a popular and widely accepted model for accounting solvent effects in computational (bio-) chemistry. In the present article, we derive the analytical forces using the domain-decomposition-based LPB-method with a van-der Waals or solvent-accessible surface. We present an efficient strategy to compute the forces and its implementation, allowing linear scaling of the method with respect to the number of atoms using the fast multipole method.

Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library.

The domain decomposition conductor-like screening model is an efficient way to compute the solvation energy of solutes within a polarizable continuum medium in a linear scaling computational time. Despite its efficiency, the application to very large systems is still challenging. A possibility to further accelerate the algorithm is resorting to coarse-graining strategies.

Severe complications of chronic cholelithiasis treatment.

Background: Gallstone disease is a burden affecting about 15% percent of the population around the world. The complications of gallstone disease are numerous and many require emergency care. Severe complications are not uncommon and require special attention, as lethal outcome is possible.