Molecular dynamics simulations are a principal tool for studying molecular systems. Such simulations are used to investigate molecular structure, dynamics, and thermodynamical pro...
Sebastian Grottel, Guido Reina, Carsten Dachsbache...
Molecular Dynamics (MD) involves solving Newton's equations of motion for a molecular system and propagating the system by time-dependent updates of atomic positions and velo...
This paper describes the core theories and enabling technologies developed for molecular imaging at the BMIT Group and the CMSP Center over the last 10 years, in the areas of dyna...
The Molecular Modeling Toolkit is a library that implements common molecular simulation techniques, with an emphasis on biomolecular simulations. It uses modern software engineeri...