• Svetozar R. Niketić
  • Kjeld Rasmussen
Part of the Lecture Notes in Chemistry book series (LNC, volume 3)


Englewood Cliff Internal Rotation Interatomic Distance Dynamic Aspect Unconstrained Optimisation 
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  1. Adachi, H. (1971) J. Optim. Theor. Appl. 7: 391.CrossRefGoogle Scholar
  2. Allen, F.H-and Rogers, D. (1969) Acta Crystallogr. B 25: 1326.CrossRefGoogle Scholar
  3. Allinger, N.L., Tribble, M.T., Miller, M.A. and Wertz, D.H., (1971) J. Am. Chem. Soc. 93: 1637.CrossRefGoogle Scholar
  4. Allinger, N.L. (1976) Adv. Phys. Org. Chem. 13: 1.CrossRefGoogle Scholar
  5. Altona, C. and Faber, D. (1974) Fortschr. Chem. Forsch. 45: 1.Google Scholar
  6. Altona, C. and Sundaralingam, M. (1970) J. Am. Chea. Soc. 92: 1995.CrossRefGoogle Scholar
  7. Beveridge, G.S. and Schechter, R.S. (1970) Optimization: Theory and Practice, McGraw-Hill, New York.Google Scholar
  8. Birshtein, T.M. and Ptitsyn, O.B. (1966) Conformations of Macromolecules, Wiley-Interscience, New York.Google Scholar
  9. Bixon, M. and Lifson, S. (1967) Tetrahedron 23: 769.CrossRefGoogle Scholar
  10. Blackburne, I.D., Duke, R.P., Jones, R.A.Y., Katritzky, A.R. and Record, K.A.F. (1973) J. Chem. Soc. Perkin II 332.Google Scholar
  11. Box, M.J. (1966) Comput. J. 9: 67.Google Scholar
  12. Boyd, H.H. (1968) J. Chem. Phys. 49: 2574.CrossRefGoogle Scholar
  13. Branin, F.H. (1972) IBM J. Res. Develop. 16: 504.CrossRefGoogle Scholar
  14. Branin, F.H. and Hoo, S.K. (1972) in Numerical Methods for Nonlinear Optimization, P.A. Lotsma (Ed.), Academc Press, London, p. 231.Google Scholar
  15. Brent, R.P. (1973) Algorithms for Minimization without Derivatives, Prentice-Hall, Englewood cliffs, New Jersey.Google Scholar
  16. Buckingham, R.A. (1958) Trans. Faraday Soc. 54: 453.CrossRefGoogle Scholar
  17. Buckingham, D.A. and Sargeson, A.M. (1971) Topics in Stereochem. 6: 219.CrossRefGoogle Scholar
  18. Cahn, R.S., Ingold, C. and Prelog, V. (1966) Angew. Chem. Internat. Edit. Engl. 5: 385.CrossRefGoogle Scholar
  19. Cauchy, A. (1847) Compt. rend. Sci. (Paris) 25: 536.Google Scholar
  20. Clementi, E. and van Niessen, W. (1971) J. Chem. Phys. 54: 521.CrossRefGoogle Scholar
  21. Corey, E.J. (1971) Quart. Rev. (London) 25: 455.CrossRefGoogle Scholar
  22. Corey, E.J. and Wipke, W.T. (1969) Science 166: 178.CrossRefGoogle Scholar
  23. Coulson, C.A. and Danielsson, U. (1954) Arkiv Fysik 8: 239, 245.Google Scholar
  24. Davidon, W.C. (1959) AEC Research and Development Report, ANL-5990 (Rev.).Google Scholar
  25. De Coen, J.L., Elefante, G., Liquori, A.M. and Damiani, A. (1967) Nature 216: 910.CrossRefGoogle Scholar
  26. Del Re, G. (1958) J. Chem. Soc.: 4031.Google Scholar
  27. Del Re, G., Pullman, B. and Yonezawa, T. (1963) Biochim. Biophys. Acta 75: 153.CrossRefGoogle Scholar
  28. Dugundji, J. and Ugi, I. (1973) Portschr. Chem. Forsch. 39: 19.CrossRefGoogle Scholar
  29. Dunitz, J.D., Eser, H., Bixon, M. and Lifson, S. (1967) Helv. Chim. Acta 50: 1572.CrossRefGoogle Scholar
  30. Dwyer, M. and Searle, G.H. (1972) J.C.S. Chem. Commun. 726.Google Scholar
  31. Eliel, E.L., Allinger, N.L., Angyal, S.J. and Morrison, G.A. (1965) Conformational Analysis, Wiley-Interscience, New York.Google Scholar
  32. Engler, E.M., Andose, J.D. and Schleyer, P.v.R. (1973) J. Am. Chem. Soc. 95: 8005.CrossRefGoogle Scholar
  33. Ermer, O. and Lifson, S. (1973) J. Am. Chem. Soc. 95: 4121.CrossRefGoogle Scholar
  34. Ermer, O. and Lifson, S. (1974) J. Mol. Spectr. 51: 261.CrossRefGoogle Scholar
  35. Ermer, O. (1974) Tetrahedron 30: 3103.CrossRefGoogle Scholar
  36. Ermer, O. (1975) Tetrahedron 31: 1849.CrossRefGoogle Scholar
  37. Ermer, O. (1976) Calculation of Molecalar Properties using Force Fields. Application in organic Chemistry. Structure and Bonding 27: 161.Google Scholar
  38. Eyring, H. (1932) Phys. Rev. 39: 746.CrossRefGoogle Scholar
  39. Fiacco, A.V. and McCormick, G.P. (1968) Non-Linear Programming: Sequential unconstrained Minimisation Techniques, Wiley, New York.Google Scholar
  40. Fletcher, R. and Powell, M.J.D. (1963) Comput. J. 6: 163.Google Scholar
  41. Fletcher, R. and Reeves, C.M. (1964) Coaptit. J. 7: 149.Google Scholar
  42. Fletcher, B. (1965) Conput. J. 8: 33.Google Scholar
  43. Flory, P.J. (1969) Statistical Mechanics of Chain Molecules, Wiley-Interscience, New York.Google Scholar
  44. Fuehrer, H., Kartha, V.B., Krueger, P.J., Mantsch, H.H. and Jones, R.N. (1972) Chem. Rev. 72: 439.CrossRefGoogle Scholar
  45. Gans, P. (1976) Coord. Chem. Rev. 19: 99.CrossRefGoogle Scholar
  46. Gasteiger, J., Gillespie, P.D., Marquarding, D. and Ugi, I. (1974) Fortschr. Chem. Forsch. 48: 1.Google Scholar
  47. Gelin, B.R. and Karplus, M. (1975) J. Am. Chem. Soc. 97: 6996.CrossRefGoogle Scholar
  48. Gentleman, W.M. (1973) J. Inst. Maths. Applics. 12: 329.CrossRefGoogle Scholar
  49. Gibson, K. and Scheraga, R.A. (1967) Proc. Natl. Acad. Sci. U.S. 58: 420.CrossRefGoogle Scholar
  50. Gill, P.E., Murray, W. and Picken, S.M. (1972) Natl. Phys. Lab. Report NAC 24.Google Scholar
  51. Gleicher, G.J. and Schleyer, P.v.R. (1967) J. Am. Chea. Soc. 89: 582.CrossRefGoogle Scholar
  52. Go, N. and Scheraga, H.A. (1973) Macromolecales 6: 525.CrossRefGoogle Scholar
  53. Goldfeld, S.M., Quandt, B.E. and Trotter, H.F. (1966) Econometrica 34: 541.CrossRefGoogle Scholar
  54. Gollogly, J.R. and Hawkins, C.J. (1969) Inorg. Chem. 8: 1168.CrossRefGoogle Scholar
  55. Gordon, A.J. and Ford, R.A. (1972) The chemist’s Companion, Wiley-Interscience, New York.Google Scholar
  56. Gourlay, A.R. and Watson, G.A. (1973) Computational Methods for Matrix Eigenproblems. Wiley, London.Google Scholar
  57. Gregory, R.T. and Karney, D.L. (1969) A Collection of Matrices for Testing Computational Algorithms, Wiley, New York.Google Scholar
  58. Gwinn, W.D. (1971) J. Chem. Phys. 55: 477.CrossRefGoogle Scholar
  59. Hagler, A.T. and Lifson, S. (1974) Acta Cryst. B30: 1336.Google Scholar
  60. Hagler, A.T., Huler, E. and Lifson, S. (1974) J. Am. Chem. Soc. 96: 5319.CrossRefGoogle Scholar
  61. Hagler, A.T. and Lifson, S. (to be published) Calculation of Protein Conformations, in The Proteins, H. Neurath (Ed.) 3rd Ed., Vol-5, Academic Press, New York.Google Scholar
  62. Harary, F. (1969) Graph Theory, Addison-Wesley, Reading, Mass. Harris, H.A. (1966) Ph. D. Thesis, Yale University.Google Scholar
  63. Hendrickson, J.B. (1971) J. Am. Chem. Soc. 93: 6847, 6854.CrossRefGoogle Scholar
  64. Hirschfelder, J.O., Curtiss, C.F. and Bird, R.B. (1954) The Molecular Theory of Gasses and Liquids, Wiley, New York.Google Scholar
  65. Hooke, R. and Jeeves, T.A. (1961) J. Assoc. Comput. Mach. 8: 212.CrossRefGoogle Scholar
  66. Hopfinger, A.J. (1973) Conformational Properties of Macromolecules. Academic Press, New York.Google Scholar
  67. Huang, H.Y. (1970) J. optim. Theor. Appl. 5: 405.CrossRefGoogle Scholar
  68. Huang, H.Y. and Levy, A.V. (1970) J. Optim. Theor. Appl. 6: 269.CrossRefGoogle Scholar
  69. Hudson, B., Warshel, A. and Gordon, R.G. (1974) J. Chem. Phys. 61: 2929.CrossRefGoogle Scholar
  70. Huler, E. and Warshel, A. (1974) Acta Cryst. B30: 1822.Google Scholar
  71. Jacob, J., Thompson, H.B. and Bartell, L.S. (1967) J. Chem. Phys. 47: 3736.CrossRefGoogle Scholar
  72. Jacoby, S., Kovalik, J. and Pizzo, K. (1972) Iterative Methods for Nonlinear Optimisation Problems, Prentice-Hall, Englewood cliffs, New Jersey.Google Scholar
  73. Johnson, C.K. (1965) ORTEP: A FORTRAN thermal-ellipsoid plot program for crystal structure illustrations, ORNL-3794 (Revised), Oak Ridge national Laberatory, Oak Ridge, Tennessee.Google Scholar
  74. Kildeby, K., Melberg, S. and Basmussen, KJ. (1977) Acta Chem. Scand. A31: 1.CrossRefGoogle Scholar
  75. Kim, P.H. (1960) J. Phys. Soc. Japan 15: 445.CrossRefGoogle Scholar
  76. Kovalik, J. and Osborne, M-B. (1968) Methods for Unconstrained Optimisation Problems, Elsevier, New York — London — Amsterdam.Google Scholar
  77. Lennard-Jones, J. E. (1931) Proc. Roy. Soc. 43: 461.CrossRefGoogle Scholar
  78. Levitt, M. (1971) Ph.D. thesis, University of Cambridge.Google Scholar
  79. Levitt, M. and Lifson, S. (1969) J. Mol. Biol. 46: 269.CrossRefGoogle Scholar
  80. Levis, P.N., Momany, F.A. and Scheraga, H.A. (1973) Israel J. Chem. 11: 121.Google Scholar
  81. Lifson, S. and Roig, A. (1961) J. Chem. Phys. 34: 1963.CrossRefGoogle Scholar
  82. Lifson, S. and Zimm, B. (1963) Biopolymers 1: 15.CrossRefGoogle Scholar
  83. Lifson, S. (1963) Biopolymers 1: 25.CrossRefGoogle Scholar
  84. Lifson, S. (1964) J. Chem. Phys. 40: 3705.CrossRefGoogle Scholar
  85. Lifson, S. and Warshel, A. (1968) J. Chem. Phys. 49: 5116.CrossRefGoogle Scholar
  86. Lifson, S. (1968) J. Chim. Phys. Physicochim. Biol. 65: 40.Google Scholar
  87. Lifson, S. (1972) Molecular Forces, in Protein-Protein Interactions, R. Jaenicke and E. Helmreich (Ids.), Springer-Verlag, Berlin — Heidelberg — New York, p. 3.Google Scholar
  88. Lifson, S. (1973) Recent Developments in the Consistent Force field Calculations, in Dynaaic Aspects of Conformation Changes in Biological Macromolecules, G. Sadron (Ed.), D. Reidel, Dordrecht, Holland, p. 421.Google Scholar
  89. Liquori, A.M., Damiani, A. and Flefante, G. (1968) J. Mol. Biol. 33: 439.CrossRefGoogle Scholar
  90. Liquori, A.M. (1969) Eleventh Nobel Symposium on Symmetry and Function of Biological Systems at the Macromolecular Level, A. Engström and B. Strandberg (Eds.), Almquist and Wiksell, Stockholm, p. 101.Google Scholar
  91. London, F. (1937) Trans. Faraday Soc. 33: 8.CrossRefGoogle Scholar
  92. Lowe, J.P. (1969) Progress Phys. Org. Chem. 6: 1.CrossRefGoogle Scholar
  93. Lynch, M.F. (1968) Endeavour 27: 68.CrossRefGoogle Scholar
  94. Lynch, M.F., Harrison, J.M., Town, W.G. and Ash, J.E. (1972) Coaputer Handling of Cheaical Structure Information, Macdonald, London.Google Scholar
  95. Marquardt, D.W. (1963) SIAM J. 11: 431.Google Scholar
  96. Marshall, C.W. (1971) Applied Graph Theory, Wiley, New York.Google Scholar
  97. Matthews, A. and Davies, D. (1971) Comput. J. 14: 293.CrossRefGoogle Scholar
  98. McCormick, G.P. (1972) in Numerical Methods for Non-Linear Optimisation, F.A. Lotsma (Ed.), Academic Press, London, P. 209.Google Scholar
  99. McGuire, R.F., Momany, F.A. and Scheraga, H.A. (1972) J. Phys. Chem. 76: 375.CrossRefGoogle Scholar
  100. Morse, P.M. (1929) Phys. Rev. 34: 57.CrossRefGoogle Scholar
  101. Murray, W. (1972) in Numerical Methods for Unconstrained Optimisation, W. Murray (Ed.), Academic Press, London.Google Scholar
  102. Myers, G.E. (1968) J. Optim. Theor. Appl. 2: 209.CrossRefGoogle Scholar
  103. Nakagawa, I. and Shimanouchi, T. (1966) Spectrochim. Acta 22: 759, 1707.CrossRefGoogle Scholar
  104. Nelder, J.A. and Mead, R. (1965) Comput. J. 7: 308; and Errata ibid. 8: 27.Google Scholar
  105. Nemethy, G. and Scheraga, H.A. (1965) Biopolyaers 3: 155.CrossRefGoogle Scholar
  106. Niketić, S.R. and Woldbye, F. (1973) Acta Chem. scand. 27: 621. 3811.CrossRefGoogle Scholar
  107. Niketić, S.R. and Woldbye, F. (1974) Acta Chem. Scand. A28: 248.CrossRefGoogle Scholar
  108. Niketić, S.R., Rasmussen, KJ., Woldbye, F. and Lifson, S. (1976) Acta Chem. Scand. A30: 485.CrossRefGoogle Scholar
  109. Nomenclature of Inorganic Chemistry (1971) Second Edition, Eutterworths, London.Google Scholar
  110. Orville-Thomas, W.J. (1974) (Ed.) Internal Rotation in Molecules. Wiley, London.Google Scholar
  111. Pearson, J.D. (1969) Comput. J. 12: 171.CrossRefGoogle Scholar
  112. Pethrik, R.A. and Wyn-Jones, E. (1969) Quart. Rev. (London) 23: 301.CrossRefGoogle Scholar
  113. Pitzer, K.S. (1959) Adv. Chem. Phys. 2: 59.CrossRefGoogle Scholar
  114. Poland, D.C. and Scheraga, H.A. (1967) Biochemistry 6: 3719.CrossRefGoogle Scholar
  115. Powell, M.J.D. (1964) Coapat. J. 7: 155, 303.Google Scholar
  116. Ramachandran, G.N., Bamakrishnan, C. and Sasisekharan, V. (1963) J. Mol. Biol. 7: 95.CrossRefGoogle Scholar
  117. Bamachandran, G.N. and Sasisekharan, V. (1968) Adv. Protein Chem. 23: 283.CrossRefGoogle Scholar
  118. Bamachandran, G.N. and Srinivasan, R. (1969) Int. J. Protein Res. 1: 5.CrossRefGoogle Scholar
  119. Ramachandran, G.N. and Srinivasan, B. (1970) Indian J. Biochem. 7: 95.Google Scholar
  120. Bamachandran, G.N., Venkatachalam, C.M. and Krimm, S. (1966) Biophys. J. 6: 849.CrossRefGoogle Scholar
  121. Ramakrishnan, C. and Ramachandran, G.N. (1965) Biophys. J. 5: 909.CrossRefGoogle Scholar
  122. Rosen, J. (1964) Brown Univ. Comput. Rev. 1: 64.Google Scholar
  123. Rosenbrock, H.H. (1960) Comput. J. 3: 175.CrossRefGoogle Scholar
  124. Scheraga, H.A. (1971) Chem. Rev. 71: 195.CrossRefGoogle Scholar
  125. Schellman, J. and Lifson, S. (1973) Biopolymers 12: 315.CrossRefGoogle Scholar
  126. Schlessinger, J. and Warshel, A. (1974) Chem. Phys. Lett. 28: 380.CrossRefGoogle Scholar
  127. Scott, D.W., Messerly, J.F., Todd, S.S., Guthie, G.B., Hosenlopp, I.A., Moore, R.T., Osborn, A., Berg, W.T. and McCullough, J.P. (1961) J. Phys. Chem. 65: 1320.CrossRefGoogle Scholar
  128. Shah, B.V., Buehler, R.J. and Kemphtorne, O. (1964) SIAM J. 12: 74.Google Scholar
  129. Simancuti, T. (1949) J. Chem. Phys. 17: 245, 734, 848.CrossRefGoogle Scholar
  130. Smith, C.S. (1962) Natl. Coal Board Sci. Dept. Report SC 846/MB/40, London.Google Scholar
  131. Smith, E.G. (1968) The Wiswesser Line-Formula Chemical Notation, McGraw-Hill, New York.Google Scholar
  132. Sovers, O.J., Kern, C.W., Pitzer, R.M. and Karplus, M. (1968) J. Chem. Phys. 49: 2592.CrossRefGoogle Scholar
  133. Stolow, R.D. (1971) in Conformational Analysis: Scope and Present Limitations, G. Chiurdoglu (Ed.), Academic Press, New York.Google Scholar
  134. Sutton, L.E. (1965) Tables of Interatomic Distances, Supplement Special Publ. No. 18, The Chemical Society, London.Google Scholar
  135. Tamburini, B., Tristo, G. and Del Pra, A. (1973) J. Chem. Phys. 59: 3105.CrossRefGoogle Scholar
  136. Torrens, I.M. (1972) Interatomic Potentials, Academic Press, New York.Google Scholar
  137. Warshel, A. and Lifson, S. (1969) Chem. Phys. Lett. 4: 255.CrossRefGoogle Scholar
  138. Warshel, A. and Lifson, S. (1970) J. Chem. Phys. 53: 582.CrossRefGoogle Scholar
  139. Warshel, A. (1971) J. Chea. Phys. 55: 3327.CrossRefGoogle Scholar
  140. Warshel, A. Levitt, M. and Lifson, S. (1970) J. Mol. Spectr. 33: 84.CrossRefGoogle Scholar
  141. Warshel, A. and Karplus, M. (1972) J. Am. Chem. Soc. 94: 5612.CrossRefGoogle Scholar
  142. Warshel, A. and Karplas, M. (1974) J. Am. Chem. Soc. 96: 5677.CrossRefGoogle Scholar
  143. Warshel, A. (1973) Israel J. Chem. 11: 709.Google Scholar
  144. Warshel, A. (1977) The Consistent Force Field and its Quantum Mechanical Extension, in Hodern Theoretical Chemistry, Vol. 7, G.A. Segal (Ed.), Plenum Press. New York.Google Scholar
  145. Whiffen, D.H. (1976) in Faraday Disc. No. 62, The Chemical Society (in print).Google Scholar
  146. Wiberg, K.B. (1965) J. Am. Chem. Soc. 87: 1970.Google Scholar
  147. Wilkinson, J.H. The Algebraic Eigenvalue Problea. Clarendon Press, Oxford 1965.Google Scholar
  148. Williams, J.E., Stang, P.J. and Schleyer, P.v.R. (1968) Ann. Rev. Pays. Chem. 19: 531.CrossRefGoogle Scholar
  149. Wilson, E.B. (1959) Adv. Chem. Phys. 2: 367.CrossRefGoogle Scholar

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© Springer-Verlag Berlin · Heidelberg 1977

Authors and Affiliations

  • Svetozar R. Niketić
    • 1
  • Kjeld Rasmussen
    • 2
  1. 1.Department of Chemistry Faculty of ScienceUniversity of BeogradBeogradSerbia
  2. 2.Chemistry Department AThe Technical University of DenmarkLyngbyDenmark

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