König, Gerhard

Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes. [electronic resource] - Journal of chemical theory and computation Apr 2014 - 1406-1419 p. digital

Publication Type: Journal Article

1549-9626

10.1021/ct401118k doi