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physics.comp-ph2017★ 41 cited
METAGUI 3: a graphical user interface for choosing the collective variables in molecular dynamics simulations
Toni Giorgino, Alessandro Laio, Alex Rodriguez
Molecular dynamics (MD) simulations allow the exploration of the phase space of biopolymers through the integration of equations of motion of their constituent atoms. The analysis…
physics.comp-ph2017
Sampling molecular conformers in solution with quantum mechanical accuracy at a nearly molecular mechanics cost
Marta Rosa, Marco Micciarelli, Alessandro Laio +1
We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the comput…