@article{10d95ca7caa6431dbf0dda3dae70d584,
title = "The Good, the Bad, and the Ugly: {"}HiPen{"}, a New Dataset for Validating (S)QM/MM Free Energy Simulations",
keywords = "indirect free energy simulations, quantum mechanical molecular mechanical hybrid modeling, free energy perturbation, nonequilibrium work simulations, Bennett's acceptance ratio, Jarzynski's equation, Crooks' equation, GENERAL FORCE-FIELD, NONEQUILIBRIUM WORK METHODS, BLIND PREDICTION, PERTURBATION CALCULATIONS, SEMIEMPIRICAL METHODS, OXIME DERIVATIVES, CHARMM, MECHANICS, CHEMISTRY, PARAMETRIZATION, Quantum mechanical molecular mechanical hybrid modeling, Crooks{\textquoteright} equation, Nonequilibrium work simulations, Free energy perturbation, Jarzynski{\textquoteright}s equation, Indirect free energy simulations, Bennett{\textquoteright}s acceptance ratio",
author = "Kearns, {Fiona L.} and Luke Warrensford and Stefan Boresch and Woodcock, {H. Lee}",
note = "Publisher Copyright: {\textcopyright} 2019 by the authors.",
year = "2019",
month = feb,
day = "14",
doi = "10.3390/molecules24040681",
language = "English",
volume = "24",
journal = "Molecules",
issn = "1420-3049",
publisher = "MDPI AG",
number = "4",
}