In the present work we describe architectural concepts of the distributed molecular simulation package GridMD. The main purpose of this work is to underline the construction patter...
The WATERWAVES program suite performs complex scattering calculations by propagating a wave packet in a complex, full-dimensional potential for non-rotating (J = 0) but vibrating ...
: Implicit solvent models based on the Poisson-Boltzmann (PB) equation are frequently used to describe the interactions of a biomolecule with its dielectric continuum environment. ...
Abstract. We introduce a novel implicit approach for single object segmentation in 3D images. The boundary surface of this object is assumed to contain two known curves (the constr...
: We report a numerical technique that allows the quantum effects of zero-point motion to be incorporated into Pair Distribution Functions calculated classically for molecules usin...