@article {2023|2165,
	title = {Unwrapping NPT Simulations to Calculate Diffusion Coefficients},
	journal = {Journal of Chemical Theory and Computation},
	volume = {19},
	year = {2023},
	pages = {3406{\textendash}3417},
	doi = {10.1021/acs.jctc.3c00308},
	url = {https://doi.org/10.1021/acs.jctc.3c00308},
	author = {Jakob T{\'o}mas Bullerjahn and S{\"o}ren von B{\"u}low and Maziar Heidari and J{\'e}r{\^o}me H{\'e}nin and Gerhard Hummer}
}
@article {2013|1936,
	title = {Using collective variables to drive molecular dynamics simulations},
	journal = {Mol. Phys.},
	volume = {111},
	number = {22-23},
	year = {2013},
	pages = {3345{\textendash}3362},
	doi = {10.1080/00268976.2013.813594},
	author = {Giacomo Fiorin and Michael L Klein and J{\'e}r{\^o}me H{\'e}nin}
}
@article {2008|1866,
	title = {United-Atom Acyl Chains for {CHARMM} Phospholipids},
	journal = {J. Phys. Chem. B.},
	volume = {112},
	number = {23},
	year = {2008},
	pages = {7008{\textendash}7015},
	publisher = {Center for Molecular Modeling, Department of Chemistry, University of Pennsylvania, 231 S. 34th Street, Philadelphia, Pennsylvania 19104-6323, and Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technol},
	abstract = {In all-atom simulations of lipid membranes, explicit hydrogen atoms contained in the hydrocarbon region are described by a large number of degrees of freedom, although they convey only limited physical information. We propose an implicit-hydrogen model for saturated and monounsaturated acyl chains, aimed at complementing the all-atom CHARMM27 model for phospholipid headgroups. Torsional potentials and nonbonded parameters were fitted to reproduce experimental data and free energy surfaces of all-atom model systems. Comparative simulations of fluid-phase POPC bilayers were performed using the all-hydrogen force field and the present model. The hybrid model accelerates a typical bilayer simulation by about 50\% while sacrificing a minimal amount of detail with respect to the fully atomistic description. In addition, the united-atom description is energetically compatible with all-atom CHARMM models, making it suitable for simulations of complex membrane systems.},
	doi = {10.1021/jp800687p},
	author = {J{\'e}r{\^o}me H{\'e}nin and Wataru Shinoda and Michael L Klein}
}
