Molecular dynamics is a powerful technique to study the behavior of molecules, and in particular bio-molecules such as proteins and DNA. However, the time scales of biologically important events are often much longer than what can be reached with simulations. Usually...
Calmodulin is a ubiquitous calcium sensor that confers calcium sensitivity to many cellular partners. How calmodulin can bind a large number of targets while retaining some selectivity, a phenomenon called promiscuous selectivity, is a fascinating question that we...
It is known that ab initio molecular dynamics based on the electron ground state eigenvalue can be used to approximate quantum observables in the canonical ensemble when the temperature is low compared to the first electron eigenvalue gap. We have proved in [1] that a...
A Cut Finite Element Method (CutFEM) for the time-dependent Navier-Stokes equations involving two immiscible incompressible fluids is developed in [1]. The numerical method is able to accurately approximate a discontinuous pressure and a weak discontinuous velocity...
There is a need for simulating unbounded physical domains in many fields, e.g. problems in elecromagnetism or more generally in the study of waves. Even after application of reduction techniques, these physical domains are typically very large leading to a high...
