: Constant dielectric (CD) and distance-dependent dielectric (DDD) functions are the most popular and widespread in the Molecular Mechanics simulations of large molecular systems. ...
Electrostatic interactions play a significant role in determining the binding affinity of molecules and drugs. While significant effort has been devoted to the accurate computat...
Chandrajit L. Bajaj, Shun-Chuan Albert Chen, Guoli...
: The Poisson–Boltzmann equation (PBE) is an established model for the electrostatic analysis of biomolecules. The development of advanced computational techniques for the soluti...
: An efficient method for calculating the free energy of solvation of a (macro)molecule embedded in a continuum solvent is presented. It is based on the fully analytical evaluation...
: Carbon Labeling Systems (CLS) are large equation systems that describe the dynamics of labeled carbon atoms in a metabolic network. The rapid solution of these systems is the alg...
Nicole Isermann, Michael Weitzel, Wolfgang Wiecher...