D. C. Hodgkin, J. Kamper, M. Mackay, J. Pickworth, K. N. Trublood et al., Structure of Vitamin B12, Nature, vol.178, pp.64-66, 1956.

J. Watson and F. H. Crick, Molecular Structure of Nucleic Acids: A Structure for Deoxyribose Nucleic Acid, Nature, vol.171, pp.737-738, 1953.

M. Jaskolski, Z. Dauter, and A. Wlodawer, A brief history of macromolecular crystallography, illustrated by a family tree and its Nobel fruits, FEBS J, vol.281, pp.3985-4009, 2014.

A. H. Compton, The Distribution of Electrons in Atoms, Nature, vol.95, pp.343-344, 1915.

D. Braga, F. Grepioni, . Biradha, and G. R. Desiraju, Agostic interactions in organometallic compounds. A Cambridge Structural Database study, J. Chem. Soc, vol.0, pp.3925-3930, 1996.

A. A. Hoser and A. Ø. Madsen, Dynamic quantum crystallography: lattice dynamical models refined against diffraction data. II. Applications to L-alanine, naphthalene and xylitol, Acta Cryst. A, vol.73, pp.102-114, 2017.

S. J. Fisher, M. P. Blakeley, M. Cianci, S. Mcsweeney, and J. R. Helliwell, Protonation-state determination in proteins using high-resolution X-ray crystallography: effects of resolution and completeness, Acta Cryst. D, vol.68, pp.800-809, 2012.

Y. Lu, N. Yeung, N. Sieracki, and . N. Marshall, Design of functional metalloproteins, Nature, vol.460, pp.855-862, 2009.

T. Petrova and A. Podjarny, Protein crystallography at subatomic resolution, Rep. Prog. Phys, vol.67, pp.1565-1605, 2004.

H. Ogata, K. Nishikawa, and W. Lubitz, Hydrogens detected by subatomic resolution protein crystallography in a [NiFe] hydrogenase, Nature, vol.520, pp.571-574, 2015.

P. Coppens, Charge Density Come of Age, Angew. Chem. Int. Ed, vol.44, pp.6810-6811, 2015.

D. Stalke, Electron Density and Chemical Bonding I. Experimental Charge Density Studies

. Springer-verlag, , 2012.

A. A. Hoser, P. M. Dominiak, and K. Wo?niak, Towards the best model for H atoms in experimental charge-density refinement, Acta Cryst. A, vol.65, pp.300-311, 2009.

V. V. Zhurov, E. A. Zhurova, A. I. Stash, and A. A. Pinkerton, Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variabletemperature studies on two explosives, RDX and HMX, Acta Cryst. A, vol.67, pp.160-173, 2011.

B. Dittrich, J. Lübben, M. Mebs, A. Wagner, P. Luger et al., Accurate Bond Lengths to Hydrogen Atoms from Single-Crystal X-ray Diffraction by Including Estimated Hydrogen ADPs and Comparison to Neutron and QM/MM Benchmarks, Chem. Eur. J, vol.23, pp.4605-4614, 2017.

B. B. Iversen, F. K. Larsen, A. A. Pinkerton, A. Martin, A. Darovsky et al., Accurate charge densities in days -use of synchrotrons, image plates and very low temperatures, Acta Cryst. B, vol.55, pp.363-374, 1999.

V. V. Zhurov, E. A. Zhurova, A. I. Stash, and A. A. Pinkerton, Characterization of Bonding in Cesium Uranyl Chloride: Topological Analysis of the Experimental Charge Density, J. Phys. Chem. A, vol.115, pp.13016-13023, 2011.

S. Domaga?a, B. Fournier, D. Liebschner, B. Guillot, and C. Jelsch, An Improved Experimental Databank of Transferable Multipolar Atom Models -ELMAM2. Construction Details and Applications, Acta. Cryst. A, vol.68, pp.337-351, 2012.

P. M. Dominiak, A. Volkov, X. Li, M. Messerschmidt, and P. Coppens, A Theoretical Databank of Transferable Aspherical Atoms and Its Application to Electrostatic Interaction Energy Calculations of Macromolecules, J. Chem. Theory Comput, vol.3, pp.232-247, 2007.

B. Dittrich, C. B. Hu?bschle, K. Pröpper, F. Dietrich, T. Stolper et al., The Generalized Invariom Database (GID), Acta Cryst. B, vol.69, pp.91-104, 2013.

M. Elias, D. Liebschner, J. Koepke, C. Lecomte, B. Guillot et al., Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase, BMC Research Notes, issue.6, p.308, 2013.
URL : https://hal.archives-ouvertes.fr/hal-01521944

K. Pröpper, J. J. Holstein, C. B. Hübschle, C. S. Bond, and B. Dittrich, Invariom refinement of a new monoclinic solvate of thiostrepton at 0.64 Å resolution, Acta Cryst. D, vol.69, pp.1530-1539, 2013.

S. Grabowsky, A. Genoni, and H. Bürgi, Quantum Crystallography, Chem. Sci, vol.8, pp.4159-4176, 2017.
URL : https://hal.archives-ouvertes.fr/hal-02196481

A. Genoni, L. Bu?inský, N. Claiser, J. Contreras-garcía, B. Dittrich et al., , p.28

K. Sierka, M. Grabowsky, and S. , Quantum Crystallography: Current Developments and Future Perspectives, Chem. Eur. J, vol.24, pp.10881-10905, 2018.
URL : https://hal.archives-ouvertes.fr/hal-01819260

D. Jayatilaka and B. Dittrich, X-ray structure refinement using aspherical atomic density functions obtained from quantum-mechanical calculations, Acta Cryst. A, pp.64-383, 2008.

S. Capelli, H. Bürgi, B. Dittrich, S. Grabowsky, and D. Jayatilaka, Hirshfeld atom refinement, IUCrJ, vol.1, pp.361-379, 2014.

M. Woi?ska, S. Grabowsky, P. M. Dominiak, K. Wo?niak, and D. Jayatilaka, Hydrogen atoms can be located accurately and precisely by X-ray crystallography, Sci. Adv, 2016.

M. Fugel, D. Jayatilaka, E. Hupf, J. Overgaard, V. R. Hathwar et al., Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2, IUCrJ, vol.5, pp.32-44, 2018.

M. Zheng, J. R. Reimers, M. P. Waller, P. V. Afonine, and . Q|r, quantum-based refinement

A. Cryst, , vol.73, pp.45-52, 2017.

U. Ryde, L. Olsen, and K. Nilsson, Quantum Chemical geometry optimizations in proteins using crystallographic raw data, J. Comput. Chem, vol.23, pp.1058-1070, 2002.

N. Yu, H. P. Yennawar, and K. M. Merz, Refinement of protein crystal structures using energy restraints derived from linear scaling quantum mechanics, pp.322-332, 2005.

B. Meyer and A. Genoni, Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks, J. Phys. Chem. A, vol.122, pp.8965-8981, 2018.
URL : https://hal.archives-ouvertes.fr/hal-01532026

B. Meyer, B. Guillot, M. F. Ruiz-lopez, and A. Genoni, Libraries of Extremely Localized Molecular Orbitals. 1. Model Molecules Approximation and Molecular Orbitals Transferability, J. Chem. Theory. Comput, vol.12, pp.1052-1067, 2016.
URL : https://hal.archives-ouvertes.fr/hal-01532026

B. Meyer, B. Guillot, M. F. Ruiz-lopez, C. Jelsch, and A. Genoni, Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability, J. Chem. Theory. Comput, vol.12, pp.1068-1081, 2016.
URL : https://hal.archives-ouvertes.fr/hal-01532026

R. Destro, R. E. Marsh, and R. Bianchi, A low-temperature (23 K) study of L-alanine, J. Phys. Chem, vol.92, pp.966-973, 1998.

S. C. Capelli, H. Bürgi, S. A. Mason, and D. Jayatilaka, Glycyl-L-alanine: a multitemperature neutron study, Acta Cryst. C, vol.70, pp.949-952, 2014.

V. Pichon-pesme, C. Lecomte, R. Wiest, and M. Bernard, Modeling fragments for the ab initio determination of electron density in polypeptides. An experimental and theoretical approach to the electron distribution in Leu-enkephalin trihydrate, J. Am. Chem. Soc, vol.114, pp.2713-2715, 1992.

M. R. Sawaya, S. Sambashivan, R. Nelson, M. I. Ivanova, S. A. Sievers et al., Atomic structures of amyloid cross-? spines reveal varied steric zippers, Nature, vol.447, pp.453-457, 2007.

C. Jelsch, M. M. Teeter, V. Lamzin, V. Pichon-pesme, R. H. Blessing et al., Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin, Proc. Natl. Acad, vol.97, pp.3171-3176, 2000.

F. H. Allen and I. J. Bruno, Bond lengths in organic and metal-organic compounds revisited: X-H bond lengths from neutron diffraction data, Acta Cryst. B, vol.66, pp.380-386, 2010.

M. J. Turner, S. Grabowsky, D. Jayatilaka, and M. Spackman, Accurate and Efficient Model Energies for Exploring intermolecular Interactions in Molecular Crystals, J. Phys. Chem. Lett, vol.5, pp.4249-4255, 2014.

L. Bu?inský, D. Jayatilaka, and S. Grabowsky, Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth, J. Phys. Chem. A, vol.120, pp.6650-6669, 2016.

M. Kohout, A measure of electron localizability, Int. J. Quantum Chem, vol.97, pp.651-658, 2004.

E. R. Johnson, S. Keinan, P. Mori-sa?nchez, J. Contreras-garcía, A. J. Cohen et al., Revealing noncovalent interactions, J. Am. Chem. Soc, vol.132, pp.6498-6506, 2010.

J. Contreras-garcía, E. R. Johnson, S. Keinan, R. Chaudret, J. Piquemal et al., NCIPLOT: a program for plotting noncovalent interaction regions, J. Chem. Theory Comput, vol.7, pp.625-632, 2011.

D. Arias-olivares, E. K. Wieduwilt, J. Contreras-garcía, A. Genoni, and . Nci-elmo, A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems, J. Chem. Theory Comput, 2019.
URL : https://hal.archives-ouvertes.fr/hal-02324015

G. Morra, A. Genoni, M. A. Neves, K. M. Merz, . Jr et al., Molecular Recognition and Drug-Lead identification: What Can Molecular Simulations Tell Us?

, Med. Chem, vol.17, pp.25-41, 2010.

A. Genoni, M. Pennati, G. Morra, N. Zaffaroni, and G. Colombo, Ligand selection from the analysis of protein conformational substates: new leads targeting the N-terminal domain of Hsp90

M. Ferraro, I. D'annessa, E. Moroni, G. Morra, A. Paladino et al., Allosteric Modulators of HSP90 and HSP70: Dynamics Meets Function through Structure-Bases Drug Design, J. Med. Chem, vol.62, pp.60-87, 2019.

G. Macetti and A. Genoni, Quantum Mechanics/Extremely Localized Molecular Orbital Method: a Fully Quantum Mechanical Embedding Approach for Macromolecules, J. Phys
URL : https://hal.archives-ouvertes.fr/hal-02324013

. Chem, , 2019.

D. Jayatilaka, D. J. Grimwood, and . Tonto, A Fortran Based Object-Oriented System for Quantum Chemistry and Crystallography, Computational Science -ICCS, 2003.

M. A. Abramson, D. Bogdanov, A. V. Dongarra, J. J. Zomaya, A. Y. Gorbachev et al., , pp.142-151, 2003.

D. M. Philipp and R. A. Friesner, Mixed Ab Initio QM/MM Modeling Using Frozen Orbitals and Tests with Alanine Dipeptide and Tetrapeptide, J. Comput. Chem, vol.20, pp.1468-1494, 1999.

R. Piltz,

A. Edwards, First results from the KOALA neutron Laue instrument Acta Cryst, p.187, 2008.

A. L. Spek, PLATON SQUEEZE: a tool for the calculation of the disordered solvent contribution to the calculated structure factors, Acta Cryst. C, vol.71, pp.9-18, 2015.

H. B. Buergi, E. Fischer, R. W. Kunz, M. Parvez, and P. S. Pregosin, Correlation between NMR coupling constants and molecular structure

, Inorg. Chem, vol.21, pp.1246-1256, 1982.