Remarks and acknowledgements

Spectroscopic tools are one of the links for our investigations of two seemingly different classes of materials, namely the surfactant systems and the biological polymers. Specific conclusions for each of the individual projects are presented in Sections 20.2.4 and 20.3.4, respectively. We now want to focus on some features common to both activities. 

In the studies of biopolymers, emphasis has been given to the development of methods that are sufficiently sensitive to detect small toposelective changes in large molecules often only available in small quantities. Vibrational and NMR spectroscopy have been successfully used to characterize conformational changes in oligonucleotides and chromphore-DNA interactions. Particular emphasis was devoted to the use of surface enhanced and resonant Raman scattering techniques. 

The results reported in this chapter have been obtained by the dedicated effort of past and present members of the group. The corresponding publications, mentioning the names of all persons involved, have been quoted in the respective sections. With regard to the NMR self-diffusion measurements the author is particularly indebted to J.-C. Panitz, K.L. Walther, Th. Schaller, and A. Sebald. FRS experiments have been carried out by G. Rehder and Ch. Hahn. Fluorescence decay by diffusing quenchers was studied by J. Wiesner, G. Meyer, and M. Klenke. 

The investigations of biopolymers and of DNA-chromophor interactions have been advanced by F. and B. Zimmermann. We are grateful to Th. Lippert for his valuable contributions. Members of the team involved in the other projects have been mentioned in Section 20.4. 

This spectrum of activities has only been made possible thanks to the fruitful interaction with colleagues in joint projects within the Sonderforschungsbereich. In particular, the author would like to express his gratitude to H. Hoffmann and M. Sprinzl for numerous discussions. Many of the reported investigations have been stimulated by their suggestions. We are indebted to C.D. Eisenbach for his support in developing the dye probes and to 0. Nuy-ken for a fruitful collaboration on the subject of photopolymers. 

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In addition to the contributors, quite a few persons participated in the project Acknowledgments are due to J P ChuppandR Hakes of Monsanto for critical remarks and to Angie Miller Wanda Ritter, and Janet LaPalometo for typing the manuscript... 

Reactivity toward nucleophiles and comparison with other electrophilic centers 152 Paths for nucleophilic substitution of sulfonyl derivatives 156 Direct substitution at sulfonyl sulfur stereochemistry 157 Direct substitution at sulfonyl sulfur stepwise or concerted 158 The elimination-addition path for substitution of alkanesulfonyl derivatives 166 Homolytic decomposition of a-disulfones 172 10 Concluding remarks 173 Acknowledgement 174 References 174... 

Molecules in magnetic fields 4. Final remarks and conclusions Acknowledgements References... 

Structure-reactivity relationship in polyarylcarbocation systems 334 Conformations of carbocations 334 Reactivity-conformation relationship 337 Stabilities of carbocations in the gas phase 343 Structural effects 343 Tlie resonance demand parameter 355 Theoretically optimized structures of carbocations 362 Reaction mechanisms and transition-state shifts 365 Extended selectivity-stability relationships 365 Ground-state electrophilic reactivity of carbocations 366 Sn2 reactions of 1-arylethyl and benzyl precursors 372 Concluding remarks 378 Acknowledgements 379 References 379... 

Acknowledgements B.D. and D.G. are grateful to Dr. Delphine Felder-Flesh (IPCMS) and Prof. Robert Deschenaux (Institute of Chemistry, Neuchatel, Switzerland) for their kindness in reading the manuscript carefully, and offering us their critical and constructive remarks and comments. They are greatly acknowledged. 

Contents I. Introduction 34 II. Molecular Descriptors and Physicochemical Properties 36 III. Molecular Databases and Chemical Space 37 IV. Chemoinformatics in Food Chemistry 40 V. Examples of Molecular Similarity, Pharmacophore Modeling, Molecular Docking, and QSAR in Food or Food-Related Components 43 A. Molecular similarity 43 B. Pharmacophore model 47 C. QSAR and QSPR 48 D. Molecular docking 49 VI. Concluding Remarks and Perspectives 52 Acknowledgments 53 References 53... 

The authors are indebted to colleagues for numerous discussions. In particular we thank A.Bezryadin for his preprint [Bezryadin 1997] which he sent to us, to I. Novobrantsev for keen interest and encouragement, and G. Surdu-tovich for his valuable remarks and references. We are thankful to RFBR and the program of scientific schools for the financial support. The hospitality of INF in Ferrara (Italy) is greatly acknowledged by one of the authors (A. R.), especially, to S. Atutov and R. Calabrese for a kind invitation. The collaboration with the experimental team at the winters 2000-2001 has led to the ideas developed therein. 

Acknowledgements. The authors thank Dr. J. Scott for his valuable remarks and discussions of this work. The work was supported by the UK Ministry of Defense through the DERA, Winfrith, UK, via the International Science and Technology Center (Project 1774p), by INTAS (Project 03-51-4987 SIMP ), and RFBR (projects 05-05-64137, 04-05-64763). 

F. A Brief Comment on Semiclassical Theories Hierarchical Regularity in Transition States Concluding Remarks and Future Prospects Acknowledgments... 

Acknowledgement. Authors wish to thank Prof. K. Dusek (Institute of Macromofecalar Chemistry, Prague) for his valuable remarks and discussions as well as for bringing to their attention some of his pioneering publications in the field [34-36,59]. 

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