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112. Benini S, Rypniewski WR, Wilson KS, Ciurli S, Mangani S (2001) Structure-based rationalization of urease inhibition by phosphate: novel insights into the enzyme mechanism.
J Biol Inorg Chem 6(8):778–790. doi:10.1007/s007750100254
113. Karplus PA, Pearson MA, Hausinger RP (1997) 70 Years of crystalline urease: what have
we learned?. Acc Chem Res 30(8):330–337. doi:10.1021/ar960022j
114. Leopoldini M, Marino T, Russo N, Toscano M (2008) On the binding mode of urease
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115. Wei D, Lei B, Tang M, Zhan C-G (2012) Fundamental reaction pathway and free energy
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doi:10.1021/ja3006463
116. Weigend F (2008) Hartree–Fock exchange fitting basis sets for H to Rn. J Comput Chem
29(2):167–175. doi:10.1002/jcc.20702
117. Neese F, Wennmohs F, Hansen A, Becker U (2009) Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A “chain-of-spheres” algorithm for the
Hartree–Fock exchange. Chem Phys 356(1–3):98–109. 10.1016/j.chemphys.2008.10.036
118. Ferrer S, Ruiz-Pernía J, Martí S et al (2011) Hybrid schemes based on quantum mechanics/
molecular mechanics simulations goals to success, problems, and perspectives. Adv Protein
Chem Struct Biol 85:81–142. doi:10.1016/B978-0-12-386485-7.00003-X
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104. Alves CN, Martí S, Castillo R, Andrés J, Moliner V, Tuñón I, Silla E (2007) Calculation of
binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and
two analogues. Bioorgan Med Chem 15(11):3818–3824. doi:10.1016/j.bmc.2007.03.027
105. Lespade L, Bercion S (2010) Theoretical study of the mechanism of inhibition of xanthine oxydase by flavonoids and gallic acid derivatives. J Phys Chem B 114(2):921–928.
doi:10.1021/jp9041809
106. Lin C-M, Chen C-S, Chen C-T, Liang Y-C, Lin J-K (2002) Molecular modeling of flavonoids that inhibits xanthine oxidase. Biochem Biophys Res Commun 294(1):167–172.
doi:10.1016/S0006-291X(02)00442-4
107. Hall LH, Kier LB (1995) Electrotopological state indices for atom types: a novel combination of electronic, topological, and valence state information,. J Chem Inf Model
35(6):1039–1045. doi:10.1021/ci00028a014
108. Fogliani B, Raharivelomanana P, Bianchini J-P, Bouraïma-Madjèbi S, Hnawia E (2005)
Bioactive ellagitannins from Cunonia macrophylla, an endemic Cunoniaceae from New
Caledonia. Phytochemistry 66(2):241–247. doi:10.1016/j.phytochem.2004.11.016
109. Fenton JW, Ofosu FA, Moon DG, Maraganore JM (1991) Thrombin structure and function:
why thrombin is the primary target for antithrombotics. Blood Coagul Fibrin 2(1):69–75.
110. Alzate-Morales JH, Contreras R, Soriano A, Tuñon I, Silla E (2007) A computational study
of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular
mechanics interaction energy as a predictor of the biological activity. Biophys J 92:430–
439. doi:10.1529/biophysj.106.091512
111. De Oliveira EB, Humeau C, Maia ER, Chebil L, Ronat E, Monard G, Ruiz-Lopez MF,
Ghoul M, Engasser J-M (2010) An approach based on Density Functional Theory (DFT)
calculations to assess the candida antarctica lipase B selectivity in rutin, isoquercitrin
and quercetin acetylation. J Mol Catal B—Enzym 66(3–4):325–331. doi:10.1016/j.molcatb.2010.06.009
112. Benini S, Rypniewski WR, Wilson KS, Ciurli S, Mangani S (2001) Structure-based rationalization of urease inhibition by phosphate: novel insights into the enzyme mechanism.
J Biol Inorg Chem 6(8):778–790. doi:10.1007/s007750100254
113. Karplus PA, Pearson MA, Hausinger RP (1997) 70 Years of crystalline urease: what have
we learned?. Acc Chem Res 30(8):330–337. doi:10.1021/ar960022j
114. Leopoldini M, Marino T, Russo N, Toscano M (2008) On the binding mode of urease
active site inhibitors: a density functional study. Int J Quant Chem 108(11):2023–2029.
doi:10.1002/qua.21758
115. Wei D, Lei B, Tang M, Zhan C-G (2012) Fundamental reaction pathway and free energy
profile for inhibition of proteasome by epoxomicin. J Am Chem Soc 134(25):10436–10450.
doi:10.1021/ja3006463
116. Weigend F (2008) Hartree–Fock exchange fitting basis sets for H to Rn. J Comput Chem
29(2):167–175. doi:10.1002/jcc.20702
117. Neese F, Wennmohs F, Hansen A, Becker U (2009) Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A “chain-of-spheres” algorithm for the
Hartree–Fock exchange. Chem Phys 356(1–3):98–109. 10.1016/j.chemphys.2008.10.036
118. Ferrer S, Ruiz-Pernía J, Martí S et al (2011) Hybrid schemes based on quantum mechanics/
molecular mechanics simulations goals to success, problems, and perspectives. Adv Protein
Chem Struct Biol 85:81–142. doi:10.1016/B978-0-12-386485-7.00003-X