T. Theophanides

This edition is the labor of many enthousiastic scientists who were invited to teach at a NATO Advanced Study Institute on the "Spectroscopy of Inorganic Bioactivators" which took place on August 20 -30, 1988 at Club Poseidon, Loutraki, Greece. In this book the subjects were taught through several well prepared lectures. These lectures stretch the fact that scientific knowledge is the painfully gathered product of many wonderful human minds. I made an attempt to divide the lectures into separate chapters, however, there is interaction among the lectures, as I hope the book will show. First, there is introductory on an lecture supercomputing and super computers and their applications to solving structures of biological molecules followed by a state-of-the-art x-ray diffraction method at pi co second times. Important new advances have been made in x-ray diffraction analysis at picosecond times, in Hadamard spectroscopy, in micro-Raman spectroscopy in the Near Infrared region (1. 01 ~m) and remote sensing by Fourier Transform Infrared Spectroscopy. The chapters that follow include applications of spectroscopic technique to vii viii biologically important molecules, such as, DNA, proteins, membranes, and metal ion-biological molecule interactions. I would like to express my thanks to all the authors for their contributions and their cooperation in submitting their manuscript. I also thank the NATO Science Committee for making this possible. The field looks very promising for significant and exciting developments in the application of spectroscopy to bioactivators.

Theory and Applications — Chemistry, Physics, Biology, and Medicine

Spectroscopy of Inorganic Bioactivators

This volume is a collection of contributions to the FT-IR Workshop held under the auspices of the Spectroscopy Society of Canada and organ ized by Professor Theophile Theophanides, Director of the Workshop. The gathering of leading spectroscopists and researchers at Gray Rocks to discuss .Fourier Transform Infrared Spectroscopy was the occasion of the 29th Annual Conference of the Spectroscopy Society of Canada. The plea sant surroundings of Gray Rocks, St-Jovite, Quebec, Canada contributed most positively to the success of the two-day Workshop held September 30, October 1, 1982. The preliminary program and the proceedings were distributed at the Workshop by Multiscience Publications Ltd. The publication of this volume provides the occasion to thank all the contributors for kindly accepting to lecture at the Workshop and for their collaboration. I thank Mr. AI. Dufresne for accepting to act as manager of the Workshop and Mrs. Susane Dufresne secretary of the Work shop for patiently contacting all the participants and for making the necessary arrangements of registration and accomodation.

Industrial Chemical and Biochemical Applications

Fourier Transform Infrared Spectroscopy

Camille Sandorfy

This volume contains the proceedings of the NATO-Advanced Study Institute on the "Spectroscopy of Biological Molecules", which took place on July 4-15, 1983 in Acquafredda di Maratea, Italy. The institute concentrated on three main subiects: the structure and dymanics of DNA, proteins, and visual and plant pigments. Its timeliness has been linked to rapid advances in certain spectroscopic techniques which yielded a consider able amount of new information on the structure and inter actions of biologically important molecules. Among these techniques Fourier transform infrared, resonance and surface enhanced 'Raman spectroscopies, Raman microscopy and micro probing, time resolved techniques, two photon and ultrafast electronic, and C-13, N-15 and P-31 NMR spectroscopies and kinetic and static IR difference spectroscopy receiced a great deal of attention at the Institute. In addition, an entirely new technique, near-millimeter-wave spectroscopy has been presented and discussed. Two introductory quantum chemical lectures, one on the structure of water in DNA, and another pn the energy bands in DNA and proteins set the stage for the experimentally oriented lectures that followed. Fundamental knowledge on hydrogen bonding was the topic of two other lectures. Panel discussions were held on the structure and confor mations of DNA, metal-DNA adducts and proteins and on visual pigments. Many scientists who normally attend different conferences and never meet, met at Aquafredda di Maratea. We feel, that at the end of our Institute a synthetic vi~w emerged on the powerful spectroscopic and theoretical methods which are now available for the study of biological molecules.

Spectroscopy of Biological Molecules

G. Vergoten

Biomolecular Structure and Dynamics describes recent fundamental advances in the experimental and theoretical study of molecular dynamics and stochastic dynamic simulations, X-ray crystallography and NMR of biomolecules, the structure of proteins and its prediction, time resolved Fourier transform IR spectroscopy of biomolecules, the computation of free energy, applications of vibrational CD of nucleic acids, and solid state NMR. Further presentations include recent advances in UV resonance Raman spectroscopy of biomolecules, semiempirical MO methods, empirical force fields, quantitative studies of the structure of proteins in water by Fourier transform IR, and density functional theory. Metal-ligand interactions, DFT treatment of organometallic and biological systems, and simulation vs. X-ray and far IR experiments are also discussed in some detail. The book provides a broad perspective of the current theoretical aspects and recent experimental findings in the field of biomolecular dynamics, revealing future research trends, especially in areas where theoreticians and experimentalists could fruitfully collaborate.

Biomolecular Structure and Dynamics

Jane Anastassopoulou

This book presents the lectures and posters of some of the main leaders in the field of th magnesium research and medical applications delivered at the 8 International Symposium on Magnesium, which took place on 5-9 October, 1997 in Heraklion, Crete under the chairmanship of Professor Theophilos Theophanides. The meeting was sponsored by the National Technical University of Athens and Ministry of Industry, Energy and Technology. The aim of this meeting was to promote research and applications of magnesium and interface between medical doctors, clinicians and scientists in order to understand the mechanisms responsible for magnesium involvement in the pathogenesis of diseases, its biological significance, metabolism and many other utilizations which are associated with membranes and cells. The success of this interface is due to the contribution of its participants who came from all continents and to their high scientific level. The topics, which were presented, and the questions, which were asked, concerned mechanisms of mode of action of free magnesium cations, Mg2+, hydrated cations, 2 Mg2+. 6 HP, and magnesium linked cations Mg +.LxH 0, where L: ligand and x = 2 1...6 Hp. We would like to express our utmost gratitude to the sponsers and to extend our deep appreciation and thanks to all those who helped and encouraged the scientific and material organization of this meeting. We wish to thank all the members of the scientific committee and the organizing committee.

T. Theophanides

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