Small contributions, great causes.
Unveiling mechanisms of drug resistance and malfunctions in cell signalling pathways in Cancer.
We are modelling the process of how HIV maturation first starts by simulating the activation of one of its key proteins: the protease.
Neural disorders »
Investigating features of neurologically important proteins that have thus far evaded traditional experimental techniques.
We are constantly implementing new methods and applications that push the boundaries of our field farther.
Molecular Dynamics Simulations
Molecular dynamics (MD) is a form of computer simulation in which atoms and molecules are allowed to interact for a period of time by approximations of known physics, giving a view of the motion of the atoms. Because molecular systems generally consist of a vast number of particles, it is impossible to find the properties of such complex systems analytically; MD simulation circumvents this problem by using numerical methods. It represents an interface between laboratory experiments and theory, and can be understood as a "virtual experiment". MD probes the relationship between molecular structure, movement and function. Molecular dynamics is a multidisciplinary method. Its laws and theories stem from mathematics, physics, and chemistry, and it employs algorithms from computer science and information theory. It was originally conceived within theoretical physics in the late 1950s, but is applied today mostly in materials science and biomolecules. Read more