Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of Born-Oppenheimer approximation further complicates problem by entangling nuclear and electronic degrees freedom. Here, we show that analog quantum simulators can efficiently dynamics u...

We introduce and parameterize a chemomechanical model of microtubule dynamics on the dimer level, which is based allosteric tubulin includes attachment, detachment hydrolysis dimers as well stretching lateral bonds, bending at longitudinal junctions, possibility bond rupture formation. The computationally efficient such that we reach sufficiently long simulation times to observe repeated catast...

The secondary structure of the member of the AKH/RPCH family has been studied by Molecular Dynamics and Langevin Dynamics methods. Molecular dynamics simulation were performed in vacuum, model aqueous solution and simulated membrane. Langevin dynamics simulation was performed using the friction factor y equal to 2 ps_1. Molecular dynamics as well as Langevin Dynamics simulation were conducted a...

We have used a simple ionic potential to simulate the melting of KCI pseudo-infinite crystal. Two MD simulations, one with constant Volume and the other with constant pressure condition are performed. These results are compared with the previous micro-sample simulation results. In the constant volume simulation the melting temperature increase substantially with increasing pressure. A method fo...