International Journal of QUANTUM CHEMISTRY

Quantum Biology Symposium No. 10

Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology

UN1VERSITATS- BIBLIOTHEK

Held at Palm Coast, Florida, March 14-16, 1983 ^

Editor-in-Chief: Per-Olov Lowdin Special Editor: Michael C. Zerner

ah Interscience® Publication published by JOHN WILEY & SONS Contents

Introduction P.-O. Lowdin and M. C. Zerner vii Opening Remarks G. Wijkman ix List of Participants xi Calculation of the Minimum Energy Conformations of Di-, Tri-, and Tetrapeptides of Glycine Using a Global Optimization Technique G. S. Rao, R. S. Tyagi, and R. K. Mishra 1 Calculation of the Minimum Energy Conformation of Biomolecules Using a Global Optimization Technique. IV. Preferred Conformations and Receptor Maps of Histamine G. S. Rao, S. Mahajan, and R. K. Mishra 5 Photionization Spectra of B-DNA and Z-DNA D. P. Vercauteren and E. dementi 11 Monte Carlo Study of Liquid Water with Two- and Three-Body ab Initio Potentials E. Clementi and G. Corongiu 31 Electronic and Conformational Features of a Series of TV-Protonated Benzomorphan Molecules: TV-Substituent Effects on Relative Binding at the Agonist and Antagonist States of the Opioid Receptor B. V. Cheney, D. A. Zichi, and A. B. Miller 43 Determination of the Distribution and Electric Fields of Monovalent and Divalent Ions about DNA G.R.Pack 61 Some New Results in the Quantum Mechanical Investigation of DNA J. Ladik, P. Otto, and W. Fdrner 73 A Librational Entropy Mechanism for Elastomers with Repeating Peptide Sequences in Helical Array D.W. Urry and C. M. Venkatachalam X. 81 Topological Influences on the Carcinogenicity of Aromatic Hydrocarbons. I. The Bay Region Geometry P. G. Seybold 95 Topological Influences on the Carcinogenicity of Aromatic Hydorcarbons. II. Substituent Effects P. G. Seybold 103 Conformons in Amino Acid Sequences Typical of Collagen: A Quantum Mechanical Study D. Vasilescu, D. Cabrol, and H. Broch 109 'Spontaneous Electron Transfer in the Reaction between Methylglyoxal and Methylamine P. R. C. Gascoyne, M. C. R. Symons, and J. A. McLaughlin ... 123 Cyclodextrins as Model Systems for the Study of Proton Transport S. Bone and R. Pethig 133 Microwave Studies of the Interaction of DNA and Water in the Tem- perature Range 90-300 K T. E. Cross and R. Pethig 143 An Approach to Conformation Analysis on Multidimensional Potential Surfaces P. G. Mezey 153 Cellular Spin Resonance: A New Method for Determining the Dielectric Properties of Living Cells H.A.Pohl 161 Theoretical Calculations of Properties of Some Nitrosoureas A-M. Sapse and G. Snyder . 175 The Normal Modes of a Protein: Native Bovine Pancreatic Trypsin Inhibitor M. Levitt, C. Sander, and P. S. Stern 181 Mechanistic Structure-Activity Studies of Carcinogenic Dialkyl- nitrosamines G. H. Loew, M. T. Poulsen, D. Spangler, and E. Kirkjian 201 Theoretical Study of the 2:1 Mg2+ and Ca2+ Complexes of Ionophore A23187 TV. Gresh and A. Pullman 215 Prediction of Bond Length Variation in Classical /3-Lactam Structures and Enzymatic Ring Instability M. J. Scanlan, I. H. Hiller, E. E. Hodgkin, R. P. Sidebotham, C. M. Warwick, and R. H. Davies 231 Electron Delocalization During the Oxidation-Reduction Cycle of FAD and NAD: A Quantum Chemical Approach to the Design of Coenzyme-Immobilized Bioanode for Biochemical Fuel Cells R. S. Phadke, H. M. Sonawat, and G. Govil 251 Electronic Roles of Active Site Residues in the Catalysis and Inhibition of Carbonic Anhydrase C. M. Cook, R. H. Lee, and L. C. Allen 263 Hydration of Agarose Double Helix: A Monte Carlo Simulation G. Corongiu, S. L. Fornili, and E. dementi 277 Theoretical Studies on the Activation Mechanism of the Histamine H2-Receptor: The Guanidine Substitution and its Role in the Partial Agonism of TV(alpha)-Guanylhistamine A. P. Mazurek, S. Topiol, H. Weinstein, and R. Osman 293 Why is DNA Polymorphic While RNA is Not? M. Sundaralingam and S. T. Rao 301 Molecular Determinants for Recognition of Phencyclidine Derivatives at Muscarinic Cholinergic Receptors H. Weinstein, S. Maayani, B. Pazhenchevsky, C. Venanzi, and R. Osman 309 Catalytic Activity of the First Solvation Shell in the CO2 Hydration Reaction W. A. Sokalski, A. Sawaryn, and H. Chojnacki 321 Hamiltonian Formulations of Chemical Kinetics G.L.Findley 331 Photoelectron Spectroscopy of Heterocycles: Ortho-Disubstituted Quinoxalines G. Kluge, G. Kania, F. Achenbach, E. Lippmann, I. Novak, and L. Klasinc 339 Stereoelectronic Aspects of the Intercalative Binding of Benzfo]- anthracene Metabolite Models to DNA A. S. Prakash, I. S. Zegar, M. Shahbaz, and P. R. Lebreton ... 349 Theoretical Investigations of the Structure of Potential Inhibitors of the Enzyme Glyoxlase-I C. Thomson and R. Brandt 357 Prediction of Toxicology and Pharmacology Based on Model Toxicophores and Pharmacophores Using the New TOX-MATCH- -PHARM-MATCH Program /. J. Kaufman, W. S. Koski, P. C. Hariharan, J. Crawford, D. M. Garmer, and L. Chan-Lizardo 375 Author Index 417