Chemistry Reference
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50. Henn J, Ilge D, Leusser D, Stalke D, Engels B (2004) On the accuracy of theoretically and
experimentally determined electron densities of polar bonds. J Phys Chem A 108
(43):9442-9452. doi: 10.1021/Jp047840a
51. Gatti C, MacDougall PJ, Bader RFW (1988) Effect of electron correlation on the topological
properties of molecular charge-distributions. J Chem Phys 88(6):3792-3804
52. Boyd RJ, Ugalde JM (1992) Computational chemistry: structure, interactions and reactivity.
Elsevier, Amsterdam
53. Wang J, Shi Z, Boyd RJ, Gonzalez CA (1994) A comparative-study of electron-densities in
carbon-monoxide calculated from conventional ab-initio and density-functional methods. J
Phys Chem 98(28):6988-6994
54. Boyd RJ, Wang J, Eriksson LA (1995) Recent advances in density functional methods.
World Scientific, Singapore
55. Jayatilaka D, Dittrich B (2008) X-ray structure refinement using aspherical atomic density
functions obtained from quantum-mechanical calculations. Acta Crystallogr A 64(3):383-393.
doi: 10.1107/s0108767308005709
56. Cheeseman JR, Carroll MT, Bader RFW (1988) The mechanics of hydrogen-bond formation
in conjugated systems. Chem Phys Lett 143(5):450-458
57. Cremer D, Kraka E (1984) A description of the chemical bond in terms of local properties of
electron-density and energy. Croat Chem Acta 57(6):1259-1281
58. Ehrlich P (1913) Chemotherapeutics: scientific principles, methods and results. Lancet
182:445-451
59. Koshland DE (1958) Application of a theory of enzyme specificity to protein synthesis. Proc
Natl Acad Sci USA 44(2):98-104
60. Koshland DE (1994) The key-lock theory and the induced fit theory. Angew Chem Int Ed 33
(23-24):2375-2378
61. Schmuck C, Engels B, Schirmeister T, Fink R (2008) Chemie fuer Mediziner. Pearson,
Muenchen
62. Berg JM, Tymoczko JL, Stryer L (2007) Biochemistry. WH Freeman, New York
63. Schmidt A, Lamzin VS (2007) From atoms to proteins. Cell Mol Life Sci 64(15):1959-1969.
doi: 10.1007/s00018-007-7195-7
64. Cachau RE, Podjarny AD (2005) High-resolution crystallography and drug design. J Mol
Recognit 18(3):196-202. doi: Doi 10.1002/Jmr.738
65. Howard EI, Sanishvili R, Cachau RE, Mitschler A, Chevrier B, Barth P, Lamour V, Van
Zandt M, Sibley E, Bon C, Moras D, Schneider TR, Joachimiak A, Podjarny A (2004)
Ultrahigh resolution drug design I: details of interactions in human aldose reductase-inhibi-
tor complex at 0.66 angstrom. Proteins 55(4):792-804
66. Muzet N, Guillot B, Jelsch C, Howard E, Lecomte C (2003) Electrostatic complementarity in
an aldose reductase complex from ultra-high-resolution crystallography and first-principles
calculations. Proc Natl Acad Sci USA 100(15):8742-8747. doi: 10.1073/pnas.1432955100
67. Lamour V, Barth P, Rogniaux H, Poterszman A, Howard E, Mitschler A, Van Dorsselaer A,
Podjarny A, Motas D (1999) Production of crystals of human aldose reductase with very high
resolution diffraction. Acta Crystallogr D 55:721-723
68. Grabowsky S, Pfeuffer T, Morgenroth W, Paulmann C, Schirmeister T, Luger P (2008) A
comparative study on the experimentally derived electron densities of three protease inhibi-
tor model compounds. Org Biomol Chem 6(13):2295-2307. doi: 10.1039/B802831a
69. Grabowsky S, Pfeuffer T, Checinska L, Weber M, Morgenroth W, Luger P, Schirmeister T
(2007) Electron-density determination of electrophilic building blocks as model com-
pounds
for protease
inhibitors. Eur
J Org Chem (17):2759-2768. doi:10.1002/
ejoc.200601074
70. Ghermani NE, Spasojevic-de Bire A, Bouhmaida N, Ouharzoune S, Bouligand J, Layre A,
Gref R, Couvreur P (2004) Molecular reactivity of busulfan through its experimental
electrostatic properties in the solid state. Pharm Res 21(4):598-607
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