new article luglio 2019

In our work, we present a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding. We extend the capabilities of our hybrid framework,combining the Gaussian and Tinker/Tinker-HP packages in the context of the AMOEBA polarizable force field to treat large (bio)systems where the QM and the MM subsystems are covalently bound, adopting pseudopotentials at the boundaries between the two regions.
Link: https://pubs.rsc.org/en/content/articlelanding/2019/sc/c9sc01745c#!divAbstract

Pin It

MOLECOLAB - Research Group at the Department of Chemistry of the University of Pisa
Via Giuseppe Moruzzi, 13 - 56124 Pisa, Italy
Admin LogIn/LogOut  |  Privacy Policy

This website uses cookies to ensure you get the best experience

Cookies sent by this website are not used for profiling visitors or obtaining users’ personal information