The molecular docking problem is to determine how molecules interact with other molecules and plays a key role in understanding how cells function. DockingShop is an integrated en...
Molecular surfaces play an important role in studying the interactions between molecules. Visualizing the dynamic behavior of molecules is particularly interesting to gain insight...
Norbert Lindow, Daniel Baum, Steffen Prohaska, Han...
Atomistic molecular dynamics (MD) simulations are a vital tool in chemical research, as they are able to provide a view of chemical systems and processes that is not obtainable thr...
Joseph E. Davis, Adnan Ozsoy, Sandeep Patel, Miche...
Molecular dynamics simulations are a common and often repeated task in molecular biology. The need for speeding up this treatment comes from the requirement for large system simula...
Weiguo Liu, Bertil Schmidt, Gerrit Voss, Wolfgang ...
Molecular dynamics (MD) simulation involves solving Newton’s equations of motion for a system of atoms, by calculating forces and updating atomic positions and velocities over a...
Trevor M. Cickovski, Santanu Chatterjee, Jacob Wen...