We present a high-throughput infrastructure for the automated calculation of molecular
properties with a focus on battery electrolytes. The infrastructure is largely open-source and …

Computing protein–protein association affinities is one of the fundamental challenges in
computational biophysics/biochemistry. The overwhelming amount of statistics in the phase …

Evaluation of solvation (binding) free energies with implicit solvent models in different
dielectric environments for biological simulations as well as high throughput ligand …

Cu, Zn superoxide dismutase (SOD1) is a 32 kDa homodimer that converts toxic oxygen
radicals in neurons to less harmful species. The dimerization of SOD1 is essential to the …

Computing the free energy of binding a ligand to a protein is a difficult task of essential
importance for which purpose various theoretical/computational approaches have been …

A signal property of connexin channels is the ability to mediate selective diffusive movement
of molecules through plasma membrane (s), but the energetics and determinants of …

Self‐assembled aggregation of peptides and proteins into regular amyloid fibrils is
associated with several neurodegenerative diseases. In case of Alzheimer's disease …

Computing the ligand-protein binding affinity (or the Gibbs free energy) with chemical
accuracy has long been a challenge for which many methods/approaches have been …

An important task of biomolecular simulation is the calculation of relative binding free
energies upon chemical modification of partner molecules in a biomolecular complex. The …

Entropy calculations represent one of the most challenging steps in obtaining the binding
free energy in biomolecular systems. A novel computationally effective approach (IE) was …