By Patrick Bultinck, Hans De Winter, Wilfried Langenaeker, Jan P. Tollenare
Provides semi-empirical, hybrid, and quantum chemical equipment and explores reactivity, molecular, and quantum-chemical descriptors in QSAR. perspectives pharmacophore discovery and using 3D pharmacophore versions in 3D database looking out. reports vibrational round dichroism spectroscopy for the sterochemical characterization of chiral molecules.
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Additional resources for Computational Medicinal Chemistry for Drug Discovery
The role of exact exchange. J Chem Phys 1993; 98:5648–5652. 48b. Lee C. Yang W. Parr RG. Development of the Colle–Salvetti correlation-energy formula into a functional of the electron-density. Phys. Rev. B 1988; 37:785–789. 49. Foresman JB, Frisch Æ. Exploring Chemistry with Electronic Structure Methods. 2d ed. , 1996. 50. Jaguar v. com. 51. , Burrant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Cliﬀord S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA.
At ﬁrst sight, these are rather drastic approximations. However, it has been proven that they are at least partly justiﬁed in an orthogonalized basis after a transformation according to Eq. (14). In the orthogonal basis, most of the integrals neglected in the ZDO approximation become smaller in absolute magnitude, and their relevance for the total energy and excitation energy is diminished [1,3]. Recently, the fundamental reasons for the PPP model Hamiltonian to qualitatively and semiquantitatively reproduce spectroscopic features of conjugated polyenes have been reexamined on the basis of high-level coupled cluster calculations .
A semiempirical method with a similar acronym, SINDO, but with completely diﬀerent features has been developed by Golebiewski at el. . An early review about the performance of these and other semiempirical methods has been given by Jug . 5. NDDO Method The method Neglect of Diatomic Diﬀerential Overlap (NDDO) was originally developed by Pople and Beveridge  and Pople et al. . The ZDO approximation [Eq. (26)] is only applied for orbital pairs centered at diﬀerent atoms. Consequently, new types of two-center integrals appear compared to the INDO method, (lm|qk) and (ljVBjm).
Computational Medicinal Chemistry for Drug Discovery by Patrick Bultinck, Hans De Winter, Wilfried Langenaeker, Jan P. Tollenare