Molecular dynamics is a method that uses Newton’s equations of motion to computationally simulate the time evolution of a set of interacting atoms. Such techniques are dependent on a description of ...
It has been suggested that quantum computers could give a quadratic speedup in sampling from the stationary distribution of reversible Markov chains. Here, the authors extend the result by ...
GMXPlotter is a lightweight and reproducible analysis workflow for molecular dynamics (MD) simulations performed with GROMACS. It provides automated visualization of key structural and energetic ...