@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}
}
@conference {2015|1555,
	title = {UnityMol: interactive and ludic visual manipulation of coarse-grained RNA and other biomolecules},
	booktitle = {Virtual and Augmented Reality for Molecular Science (VARMS@IEEEVR), 2015 IEEE 1st International Workshop on},
	year = {2015},
	month = {mar},
	pages = {1{\textendash}6},
	keywords = {biomolecular systems, coarse-grained RNA, collaborative research applications, data visualisation, feature extracti, HireRNA physics engine, interactive systems, Ludic visual manipulation, molecular biophysics, RNA, software architecture, teaching, UnityMol framework},
	author = {S. Doutreligne and C. Gageat and T. Cragnolini and Antoine Taly and S. Pasquali and Philippe Derreumaux and Marc Baaden}
}
@article {2014,
	title = {Understanding Amyloid Fibril Nucleation and A beta Oligomer/Drug Interactions from Computer Simulations},
	journal = {Acc. Chem. Res.},
	volume = {47},
	number = {2},
	year = {2014},
	pages = {603{\textendash}611},
	author = {Nguyent, Phuong and Philippe Derreumaux}
}
@conference {2014|1496,
	title = {UnityMol: Interactive scientific visualization for integrative biology},
	booktitle = {Large Data Analysis and Visualization (LDAV), 2014 IEEE 4th Symposium on},
	year = {2014},
	month = {nov},
	pages = {109{\textendash}110},
	keywords = {biology computing, biomolecular system visualization, data analysis, data exploration, data representation, data visualisation, information extraction, integrative biology, interactive scientific visualization, interactive virtual lab, molecular biophysics, UnityMol},
	author = {S. Doutreligne and T. Cragnolini and S. Pasquali and Philippe Derreumaux and Marc Baaden}
}
@article {2013|1430,
	title = {{U}nderstanding small biomolecule-biomaterial interactions: a review of fundamental theoretical and experimental approaches for biomolecule interactions with inorganic surfaces},
	journal = {J. Biomed. Mater. Res. A},
	volume = {101},
	number = {4},
	year = {2013},
	month = {apr},
	pages = {1210{\textendash}1222},
	author = {Costa, D. and Garrain, P. A. and Marc Baaden}
}
@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}
}
@conference {2008|1552,
	title = {User Needs Analysis to Design a 3D Multimodal Protein-Docking Interface},
	booktitle = {Symposium on 3D User Interfaces 2008 (3DUI 2008 - IEEE)},
	year = {2008},
	month = {mar},
	pages = {125{\textendash}132},
	publisher = {Reno - USA},
	organization = {Reno - USA},
	author = {Nicolas F{\'e}rey and G. Bouyer and C. Martin and P. Bourdot and J. Nelson and and J.M. Burkhardt}
}
@article {1994|1909,
	title = {THE USE OF THE SPASIBA SPECTROSCOPIC POTENTIAL FOR REPRODUCING THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF A SERIES OF ACIDS - ACETIC-ACID, PIVALIC ACID, SUCCINIC ACID, ADIPIC ACID AND L-GLUTAMIC ACID},
	journal = {J. Mol. Struct.},
	volume = {317},
	number = {1-2},
	year = {1994},
	month = {jan},
	pages = {171{\textendash}184},
	doi = {10.1016/0022-2860(93)07860-Y},
	author = {CHHIBA, M and Philippe Derreumaux and VERGOTEN, G}
}
@article {1991|1895,
	title = {THE USE OF ULTRAVIOLET RESONANCE RAMAN INTENSITIES TO TEST PROPOSED MOLECULAR-FORCE FIELDS FOR NUCLEIC-ACID BASES},
	journal = {J. Comput. Chem.},
	volume = {12},
	number = {6},
	year = {1991},
	month = {jul},
	pages = {731{\textendash}741},
	doi = {10.1002/jcc.540120610},
	author = {LAGANT, P and Philippe Derreumaux and VERGOTEN, G and PETICOLAS, W}
}
@article {1989,
	title = {{U}nusual helical packing in crystals of {D}{N}{A} bearing a mutation hot spot},
	journal = {Nature},
	volume = {341},
	year = {1989},
	month = {oct},
	pages = {459{\textendash}462},
	author = {Y Timsit and Westhof, E. and Fuchs, R.P. and Moras, D.}
}
@article {1988|1625,
	title = {Uv Resonance Raman-spectra and Solution State Conformations of Cholinergic Neurotransmitters},
	journal = {Biophys. J.},
	volume = {53},
	number = {2},
	year = {1988},
	month = {feb},
	pages = {A287-A287},
	author = {WILSON, K. J. and Philippe Derreumaux and VERGOTEN, G. and W. L. Peticolas}
}
