A six-site intermolecular potential scheme for the azabenzene molecules, derived by crystal structure analysis, Molecular Physics, vol.8, issue.3, p.569, 1984. ,
DOI : 10.1080/00268978400100401
Intermolecular potentials for the water-benzene and the benzene-benzene systems calculated in an ab initio SCFCI approximation, Journal of the American Chemical Society, vol.105, issue.12, p.3777, 1983. ,
DOI : 10.1021/ja00350a004
CNRS library number A.O. 8214. (c) Claverie, P, J. Chem. Theory Comput.Localization and Delocalization in Quantum Chemistry, issue.9 18, p.4046, 1970. ,
Molecular electrostatic potential of the B-DNA helix. I. Region of the guanine-cytosine base pair, International Journal of Quantum Chemistry, vol.45, issue.2, p.395, 1979. ,
DOI : 10.1002/qua.560160219
Chim. Acta, 1979, 50, 351; c) Perahia, D ,
Acta 1979, 51, 349; d) Pullman, B.; Perahia, D.; Cauchy, D, Nucleic Acids Res, vol.10, p.3821, 1979. ,
. IV. The potentials and steric accessibilities of sites associated with the bases, Nucleic Acids Research, vol.8, issue.21, p.5095, 1980. ,
DOI : 10.1093/nar/8.21.5095
233. b) Stone A, J. Chem. Phys. Lett. J.; Alderton, M. Mol. Phys, vol.83, issue.56, p.1047, 1981. ,
Intermolecular potentials for the water-benzene and the benzene-benzene systems calculated in an ab initio SCFCI approximation, Journal of the American Chemical Society, vol.105, issue.12, p.3777, 1983. ,
DOI : 10.1021/ja00350a004
Conformational structure of 1,2-dimethoxyethane in water and other dipolar solvents, studied by quantum chemical, reaction field, and statistical mechanical techniques, The Journal of Physical Chemistry, vol.89, issue.23, p.4957, 1985. ,
DOI : 10.1021/j100269a014
24, 997; b) Chipot, C.; Angyan, J. H. New J. Chem, p.29, 2003. ,
Evaluation of charge penetration between distributed multipolar expansions, The Journal of Chemical Physics, vol.112, issue.17, p.7300, 2000. ,
DOI : 10.1063/1.481370
93, 8263. 36. a) Gresh, Modeling the Hydrogen Bond, 1989. ,
The dependence of exchange energy on orbital overlap, Molecular Physics, vol.26, issue.4, p.521, 1970. ,
DOI : 10.1063/1.1748100
Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer, Chemical Physics Letters, vol.139, issue.1, p.15, 1987. ,
DOI : 10.1016/0009-2614(87)80143-4
Energetics of Zn2+ binding to a series of biologically relevant ligands: A molecular mechanics investigation grounded onab initio self-consistent field supermolecular computations, Journal of Computational Chemistry, vol.155, issue.7, p.856, 1995. ,
DOI : 10.1002/jcc.540160705
Halogen bonding: the ??-hole, Journal of Molecular Modeling, vol.23, issue.2, p.291, 2007. ,
DOI : 10.1007/s00894-006-0130-2
DOI: 10, 1021. ,
Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditivity effects, Journal of Computational Chemistry, vol.3, issue.13, p.1379, 1999. ,
DOI : 10.1002/(SICI)1096-987X(199910)20:13<1379::AID-JCC5>3.0.CO;2-0
Many-Body Effects in Systems of Peptide Hydrogen-Bonded Networks and Their Contributions to Ligand Binding:?? A Comparison of the Performances of DFT and Polarizable Molecular Mechanics, The Journal of Physical Chemistry B, vol.104, issue.41, p.9746, 2000. ,
DOI : 10.1021/jp0012247
Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields, Journal of the American Chemical Society, vol.119, issue.25, p.5908, 1997. ,
DOI : 10.1021/ja962310g
HF/MP2, DFT, and polarizable molecular mechanics study, Journal of Computational Chemistry, vol.11, issue.6, p.823, 2004. ,
DOI : 10.1002/jcc.20012
Interaction of neutral and zwitterionic glycine with Zn2+ in gas phase:ab initio and SIBFA molecular mechanics calculations, Journal of Computational Chemistry, vol.63, issue.11, p.963, 2000. ,
DOI : 10.1002/1096-987X(200008)21:11<963::AID-JCC6>3.0.CO;2-3
URL : https://hal.archives-ouvertes.fr/hal-00904630
A transferable distributed multipole model for the electrostatic interactions of peptides and amides, Journal of the American Chemical Society, vol.112, issue.12, p.4915, 1990. ,
DOI : 10.1021/ja00168a043
Classification of chemical bonds based on topological analysis of
electron localization functions, Nature, vol.371, issue.6499, p.683, 1994. ,
DOI : 10.1038/371683a0
78 a) Zheng, J.; Yu, T Phys Chem Chem Phys J .Comput Chem, vol.46, issue.26, p.1579, 1987. ,
Retroviral intasome assembly and inhibition of DNA strand transfer, Nature, vol.25, issue.7286, p.232, 2010. ,
DOI : 10.1038/nature08784
Could the ???Janus-like??? properties of the halobenzene CX bond (X???Cl, Br) be leveraged to enhance molecular recognition?, Journal of Computational Chemistry, vol.34, issue.4, p.210, 2015. ,
DOI : 10.1002/jcc.23786
Substituent-Modulated Affinities of Halobenzene Derivatives to the HIV-1 Integrase Recognition Site. Analyses of the Interaction Energies by Parallel Quantum Chemical and Polarizable Molecular Mechanics, The Journal of Physical Chemistry A, vol.118, issue.41, p.9772, 2014. ,
DOI : 10.1021/jp5079899
A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation, International Journal of Quantum Chemistry, vol.97, issue.2, p.325, 1976. ,
DOI : 10.1002/qua.560100211
Targeting SOD1 reduces experimental non???small-cell lung cancer, Journal of Clinical Investigation, vol.124, issue.1, p.117, 2014. ,
DOI : 10.1172/JCI71714DS1
Structural Basis for the Autoinhibition of Focal Adhesion Kinase, Cell, vol.129, issue.6, p.1177, 2007. ,
DOI : 10.1016/j.cell.2007.05.041
Polarizable Water Molecules in Ligand???Macromolecule Recognition. Impact on the Relative Affinities of Competing Pyrrolopyrimidine Inhibitors for FAK Kinase, Journal of the American Chemical Society, vol.132, issue.10, p.3312, 2010. ,
DOI : 10.1021/ja9059156
URL : https://hal.archives-ouvertes.fr/hal-00494585
Calculation of protein-ligand binding free energy by using a polarizable potential, Proceedings of the National Academy of Sciences, vol.105, issue.17, p.6290, 2008. ,
DOI : 10.1073/pnas.0711686105
Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase fromCandida albicans studied by polarizable molecular mechanics and quantum mechanics, Journal of Computational Chemistry, vol.104, issue.5, p.938, 2007. ,
DOI : 10.1002/jcc.20586
90, 1007; b) Feller, D, J. Chem. Phys. J. Comput. Chem. J. M. Comp. Phys. Comm, vol.107, issue.102, p.252, 1571. ,
S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations, The Journal of Physical Chemistry A, vol.118, issue.35, p.7598, 2014. ,
DOI : 10.1021/jp5051657
URL : https://hal.archives-ouvertes.fr/hal-01287208
Toward quantitative estimates of binding affinities for protein-ligand systems involving large inhibitor compounds: A steered molecular dynamics simulation route, Journal of Computational Chemistry, vol.7, issue.18, p.1561, 2013. ,
DOI : 10.1002/jcc.23286
103, 11415; b) Gresh, J. Phys. Chem. B. N.; Sponer, J. E, 1999. ,