Fundamental Principles of Molecular Modeling - download pdf or read online

By Jan C. A. Boeyens (auth.), Werner Gans, Anton Amann, Jan C. A. Boeyens (eds.)

ISBN-10: 1489902120

ISBN-13: 9781489902122

ISBN-10: 1489902147

ISBN-13: 9781489902146

Molecular similarity has regularly been a huge conceptual software of chemists, but systematic methods to molecular similarity difficulties have only in the near past been famous as an important contributor to our figuring out of molecular homes. complicated methods to molecular similarity research have their starting place in quantum similarity measures, and are very important direct or oblique members to a few of the predictive theoretical, computational, and in addition experimental tools of contemporary chemistry.
This quantity offers a survey of the rules and the modern mathematical and computational methodologies of molecular similarity techniques, the place detailed emphasis is given to functions of similarity stories to more than a few useful and industrially major fields, corresponding to pharmaceutical drug layout.
The authors of person chapters are top specialists in quite a few sub-fields of molecular similarity research and the similar primary theoretical chemistry themes, in addition to the proper computational and experimental methodologies. while in each one bankruptcy the emphasis is put on a distinct sector, however, the final assurance and the large scope of the publication offers the reader with a normal but sufficiently distinct description that can function an outstanding start line for brand new reports and purposes of molecular similarity techniques.
The editors of this quantity are thankful to the authors for his or her contributions, and wish that the readers will locate this e-book an invaluable and motivating resource of data within the swiftly turning out to be box of molecular similarity analysis.

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M. Graf and M. Seifert, Phys. Rev. Lett. 71:1332 (1993). 35. T. Sutcliffe, J. Chem. , Faraday Transactions 89:2321 (1993). 36. T. S. L. , 53, Kluwer Academic, Dordrecht (1994). 37. T. Smith Phys. Rev. Letts. 45:1157 (1980). 38. T. Sutcliffe in: "Methods of Computational Chemistry 4," S. , 33, Plenum Press, New York and London (1991). 39. M. R. , Clarendon Press, Oxford (1968). 40. C. C. Louck, "Angular Momentum in Quantum Physics," Addison-Wesley, Reading, Mass. (1982). 41. 1M. Brown and BJ. Howard, Mol.

4, Wiley, New York (1988). 43. G. Ezra, "Symmetry Properties of Molecules," Lecture Notes in Chemistry 28, Springer-Verlag, Berlin (1982). 44. C. Louck, J. Mol. Spec. 61:107 (1976). 45. C. Eckart, Phys. Rev. 47:552 (1935). 46. B. Schutz, "Geometrical Methods of Mathematical Physics," Cambridge University Press, Cambridge (1980). 47. T. Sutcliffe in: ''Theoretical Models of Chemical Bonding," Part 1, Z. , 1, Springer-Verlag Berlin (1990). 48. G. Watson, MoL Phys. 15:479 (1968). 38 49. G. Hunter, Int.

If U is a constant matrix, vI (U) is a constant matrix and (97) represents simply a linear combination. If U is a unit matrix then 11Mk) is invariant. This coupling of rotations by permutations can mean that certain rotational states are not allowed by Pauli's principle; this result is important in assigning statistical weights to rotational states. What can we say precisely about the change induced in the qk under the permutation? As the internal coordinates are expressible entirely in terms of scalar productst and as scalar products of t7 are identical to the scalar products of z'j, the change is that given in (87), namely q(S) ---+ q(H- T SH- 1) (98) in which the notation of (93) is used and in which S is regarded as a function of qk' This result has no general form; the best that can be stated is that a permutation of nuclei induces a general change i(q,z) ---+ /~(q,Z) (99) in which the precise nature of the transformation depends on the permutation, the chosen form of the internal coordinates and the chosen functional form.

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Fundamental Principles of Molecular Modeling by Jan C. A. Boeyens (auth.), Werner Gans, Anton Amann, Jan C. A. Boeyens (eds.)

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