Table Of ContentFIFTH INTERNATIONAL CONFERENCE ON THE
SPECTROSCOPY OF BIOLOGICAL MOLECULES
FIFTH
INTERNATIONAL CONFERENCE
ON THE SPECTROSCOPY
OF BIOLOGICAL MOLECULES
Edited by
THEOPHILE THEOPHANIDES
JANE ANASTASSOPOULOU
and
NIKOLAOSFOTOPOULOS
Department of Chemical Engineering,
National Technical University,
Athens, Greece
.....
"
SPRINGER-SCIENCE+BUSINESS MEDIA, B.V.
A C.I.P. Catalogue record for this book is available from the Library of Congress.
ISBN 978-94-010-4855-2 ISBN 978-94-011-1934-4 (eBook)
DOI 10.1007/978-94-011-1934-4
Printed on acid-free pap er
Ali Rights Reserved
© 1993 Springer Science+Business Media Dordrecht
Originally published by Kluwer Academic Publishers in 1993
Softcover reprint ofthe hardcover Ist edition 1993
No part of the material protected by this copyright notice may be reproduced or
utilized in any form or by any means, electronic or mechanical,
including photocopying, recording or by any information storage and
retrieval system, without written permission from the' copyright owner.
TABLE OF CONTENTS
I. Theory. Protein and Nucleic Structure Analysis. Computational
Studies.
Computer simulation of biomolecular structure and dynamics using a vibrational
empirical potential energy function
P Derreumaux, G Vergoten 3
New C-Alkylcalix[41resorcinarenes: A computational study
M Botta, M C De Rosa, F Corelli, A Santini and A Tafi 7
Molecular modeling of globular protein secondary structure. The missing link
closing the gap between prediction methods and optical spectroscopic data
A J P Alix 13
Effects of solvation on the ultraviolet RR intensities of PI electrons systems
P Lagant, G Vergoten 17
Vibrational spectra and normal coordinate analysis of 1,5- dimethylcytosine
J V Garcia-Ramos, A Ben Altabef, L E Camafeita and S Sanchez-Cortes 19
In-plane force fields of nucleic acids purine bases
J Ulicny, Z Dhaouadi, M Ghomi, P Mojzes, P Miskovsky, L Chinsky
and P Y Turpin 21
Vibrational and semi-empirical studies of the flexibility of flavonoid molecules
L Vrielynck, J P Cornard and J C Merlin 23
MEH_FIT: A computer program for the analysis of redox titrations
S Grzybek, F Baymann, K-H Muller and W Mantele 25
Semi empirical normal mode analysis of naphthoquinones
J-R Burie, M Nonella, E Nabedryk, P Tavan and J Breton 27
Ab initio simulations of coupled peptide vibrational circular dichroism
P Bour and T A Keiderling 29
Anharmonic coupling in Nickel (II) octaethylporphyrin investigated by Resonance
Raman Spectroscopy
R Schweitzer-Stenner, W Jentzen and W Dreybrodt 31
Resonance Raman Spectroscopy probes different conformations of Nickel (II)
octaethylporphyrin in solution
W Jentzen, R Schweitzer-Stenner and W Dreybrodt 33
Molecular polarizability of a few biomolecules
V K Rastogi, V R Murthy, A N Pandey, A Singh and R C Tomar 35
vi
II Nucleic Acids Interactions
Roles of cations in the structure, stability and condensation of DNA
G J Thomas JR, J M Benevides, J Duguid and V A Bloomfield 39
Hydration-driven conformational behaviour of nucleic acids as studied by IR
Spectroscopy including factor analysis
W Pohle, E B Starikov, W Scheiding and A Rupprecht 47
Vibrational Spectroscopy of nucleic acid triple helices
J Liquier, C Dagneaux and E Taiiiandier 51
Raman polarizability theory and vibrational band width measurements of
polynucleotides
COtto, P A Terpstra and J Greve 55
Intercalating and non-intercalating antitumor drugs: Structure-function correlations
as probed by surface-enhanced Raman Spectroscopy
M Manfait, I Choupra, K Sokolov, H Morjani, J-F Riou, F Lavelle
and I Nabiev 59
Vibrational and electronic spectra of viruses and their components
G S Litvinov 65
FTIR studies of Nogalamycin-Oligonucleotide interactions
S Missailidis and R E Hester 67
Structure and interactions of parallel-stranded DNA studied by Infrared
Spectroscopy and Fluorescence
H Fritzsche, A Akhebat, E Taillandier, K Rippe and Th. M Jovin 69
Microwave absorption in plasmidic DNA molecules
C Muntean, A loachim and C Cornea 71
Dynamic properties of DNA in a microwave field
C Muntean, N Aldea and M Purcaru 73
Molecular interactions between harmane and nucleic acid constituents
M A Munoz, J Hidalgo, M C Carmona, P Guardado and M Balon 75
Local Raman tensors of nucleic acids. Shapes and orientations
M Tsuboi, K Ushizawa and T Ueda 77
SERS of a series of new substituted ellipticinium derivatives and their complexes
to DNA
S Bernard, G Levi, M A Schwaller, A Adenier, J P Marsault and J Aubard 79
Detection of triple helical nucleic acids with vibrational circular dichroism
L Wang, P Pancoska and T A Keiderling 81
vii
Hg (II)-induced conformational transitions of poly[d(A-C)).poly(d(G-T)) investigated
by UV and FTIR Spectroscopies
P Gariga, D Garcia-Quintana and J Manyosa 83
Raman Spectroscopy and Atomic Force Microscopy of polytene chromosomes
J Greve, G J Puppels, C J De Grauw, C A J Putman and B G de Grooth 85
Picosecond dynamics and mechanism of the exciplex formation between
electronically excited copper (II)-porphyrin and polynucleotide
V S Chirvony, V A Galievsky, S G Kruglik, P-Y Turpin and L Chinsky 87
FT-IR investigation of the helix conformation in complexes of berenil with deoxy and
ribopolynucleotides
H-U Schmitz and W Hubner 89
Resonance Raman enhancement for guanine residue
M Majoube, Ph. Millie, P Lagant and G Vergoten 91
Transform analysis of the Resonance Raman spectra of some anthracyclines and
their complexes with DNA. Evidence for excited state charge transfer
M P Marzocchi, G Smulevich, A R Mantini, F Bosi, A Feis and A C Albrecht 93
Vibrational spectroscopic study of the hydrogen bonding of cytidine with guanosine
P Carmona, M Molina, R Escobar, A Ben Altabef and A Lasagabaster 95
Study of the self-association process of 5'-CMP in 2H20 solution
A Hernanz, R Navarro, J M Gavira and I Bratu 97
III Protein Interactions
Interactions in photoexcited porphyrin-protein complexes
C R Lefley, J N Moore and R E Hester 101
Electronic and vibrational relaxation dynamics of heme proteins
P M Champion 105
Conformational changes of bovine serum albumin on adsorption on
montmorillonite: A FTIR study
M H Baron and H Quiquampoix 109
Titration of protonable residues in proteins by flash induced H+ release from
"caged proton"-UVNlS and IR studies
C Fogel, F Petry, A Barth and W Mantele 113
Evidence of different types of binding for high- and low-spin heme proteins
A Feis, M Paoli, M P Marzocchi and G Smulevich 115
viii
Vibrational circular dichroism of proteins in H20 solution
V Baumruk and T A Keiderling 117
Conformational analysis of a cyclic peptide by means of a combined approach of
NMR, CD and UV absorption Spectroscopy
E John, K Boerlin and M J J Blommers 119
Spectroscopic studies of interactions between porCine pancreatic elastase and
oleic acid
K Marx, M Berjot, F Charton, J Marx, C Thirion and A J P Alix 123
Spectroscopic analysis of the conformation of bovine tropoelastin. Comparison
with predictive results
L Debelle, C Thirion and A P J Alix 125
Vibrational spectroscopic studies of the growth modulating tripeptide glycyl-L-
histidyl-L-Iysine free and bound to copper (II)-ion
C Pujol, M Berjot, F Charton, C Thirion and A J P Alix 127
Does hydration contribute to the minor occurence of cis-peptide units in amides
and peptides? Evidence from 170 NMR Spectroscopy and theoretical calculations
C Vakka, I P Gerothanassis and I Demetropoulos 129
Environmental characteristics of residues in proteins UV Resonance Raman
Spectroscopy and 3D molecular hydrophobicity potential approach
R G Efremov, D I Gulyaev, A V Feofanov, G Vergoten and A P J Alix 131
NIR-FT-Raman spectra of some proteins
D H Christiansen, S E Coalaianni and 0 F Nielsen 133
Fluorescent studies of the 2-oxoglutarate dehydrogenase complex from bovine
heart
A A Maskevich, S A Ostrovtsova, I P Chernichevich, S A Maskevich,
N D Strecal and L N Kivach 135
Differences of Tamm-Horsfall-Glycoproteins from healthy pro bands and recurrent
renal, stone formers as revealed by FTIR-Sprectroscopy
R Knorle, P Schnierle, W Hubner, F Hering, N Buchholz, H Seiler and
Th. Ackermann 137
Protein secondary structure prediction from FTIR-A comparison between different
methods of multivariate data analysis
K Rahmelow, W Hubner and Th. Ackermann 139
Protein secondary structure prediction from FTIR-Proteins in solution versus dry
films
K Rahmelow, W Hubner and Th. Ackermann 141
FTIR spectroscopic investigations of polymerizing proteins
R Knorle and W Hubner 143
ix
Interactions of Bis-ANS with a-Lactalbumin
G Vanderheeren, I Hanssens and H Van Dael 145
SERS of Glutamic acid and glutamine on silver hydrosols
J F Arenas, M A Montanez, J C Otero and J I Marcos 147
Secondary structure changes of tubulin induced by navelbine by FT-IR
N Allam, J M Millot, D Leynadier, V Peyrot, C Briand, F Breillout and
M Manfait 149
Interaction of cm-FGF with suramin: A Fluorescence study of binding and
aggregation
M Gigli, V. Rizzo and P Caccia 151
Mechanism of congo red binding to amyloid proteins with a beta related sheet
structure
A Elhaddaoui, A Delacourta, E Pigorsch, J Sajid and S Turrell 153
Spectroscopic study of Ph and solvent effects on the structure of congo red and its
binding to amyloid-like proteins
E Pigorsch, A Elhaddaoui, A Delacourta and S Turrell 155
A Resonance Raman Spectroscopy study of bilirubin-serum albumin complexes
S J Coulthurst, J N Moore and R E Hester 157
Vibrational circular dichroism of proteins in H20 solution
V Baumruck and T A Keiderling 159
The heterogenity of the proximal heme-protein linkage in deoxyoglobin probed by
the Raman band of the Fe2+Ne (HIS F8) stretching mode
H Gilch, R Schweiter-Stenner and W Dreybrodt 161
Electrochemically-triggered Infrared difference spectra of the primary donor
P700/P700+ of photosystem I from synechocystis PCC 6803
E Hamacher, J Kruip, M Ranger and W Mantele 163
IV Metal-biomolecule interactions
Spectroscopic studies on the metal-nucleotide interactions. A review
R Navarro and A Hernanz 167
FT-IR studies on protein structural changes accompanying thermal denaturation,
metal-ion binding, and light absorption
M Tasumi 173
x
IR-Raman and multinuclear liquid and solid phase 13C NMR spectra of "B group
metal complexes with active aldehyde derivatives of thiamine
M Louloudi and N Hadjiliadis 177
IR-Raman and 1 H NMR spectra of some amino acid chelates of the type cis-
[(NH3)2Pt(amac)](N03), where amac is the anions of glycine, L-alanine, L-
aminobutyric acid, L-valine and L-norvaline and of ternary complexes of the type
cis- [(NH3)2Pt(nucl)(amac)](N03), where nucl=9-methylguanine (9-MeG), 1-
methylcytosine (1-MeC)
A lakovidis and N Hadjiliadis 181
A simple SERS technique for the detection of trace amounts of the drug detomidine
and its metabolite
P M Fredericks and E Wentrup-Byme 183
2,3 and 3,4-dihydroxy-benzoic acid complexes of transition metals
V Aletras, A Lymberopoulou, M Paparrigopoulou, D Stambaki, S Perlepes, T
Bakas, V Papaefthymiou and N Hadjiliadis 185
Thermochromic behaviour of platinum uridine complexes
T Laitalainen, A Oksanen, H Tylli and R Serimaa 187
UV-visible spectroscopic description of the intramolecular interactions at the origin
of the e°xt raordinary pigmentation properties of some acylated anthocyanins
Dangles, N Saito and R Brouillard 189
FT-IR Spectroscopy investigation of bacteria-antibiotic interactions
W Zeroual, C Choisy, J M Millot and M Manfait 191
HR NMR and semiempirical calculations on penicilin and penicilin-metal ion
interaction in solution °
T Kupka, E Baitz-Cacs, J Dziegielewski, P Lodowski and G Pasterna 193
Spectroscopic studies of complexes of Pd (II) with 2-acetylpyridine
thiosemicarbazone
A E Domopoulou, M A Demertzis and D Kovala-Demertzi 195
Molecular dynamics of S'-CMP in 2H20 from FT-IR vs (P0:3 -2) bandshape analysis
R Navarro, I Bratu and A Hernanz 197
r
Multiplicity of the molybdenum-molybdenum bond in the cluster ion [M02C18 4 as
intermedi°ate product in catalytic process
J Dziegielewski 199
xi
Molybdenum and tungsten complexes in processes of N2 reduction in v-radiation
field as model of nitrogenasis
J 0 Dziegielewski 201
Biologically active complex of Co (II) with 5-bromouracil
V K Rastogi, A Singh, S C Chawla and S L Gupta 203
New copper complexes with chiral ligands
N Fotopoulos, J Anastassopoulou, NTh. Pakintzis and T Theophanides 205
V NMR, Phospholipids, Membranes and Polysaccharides
Fourier transform IR and multinuclear and multidimensional NMR Spectroscopic
studies of specific peptide and protein- bound water molecules
I P Gerothanassis 209
170 NMR and FTIR studies of haemoproteins and synthetic model compounds in
solution and in the solid state
I P Gerothanassis and M Momenteau 213
13C nuclear magnetic relaxation and motional behaviour of polysaccharides in
solution
P Dais 217
Molecular changes of the membrane embedded carboxyl group GLU 122 of bovine
rhodopsin during the transition to the active state metarhodopsin-II: An
investigation on the Glu 122--- ASP mutant using FT-IR Difference Spectroscopy
F Jager, T Sakmar and F Siebert 223
Resonance and surface enhanced Raman scattering and 1 H spin echo NMR as
probes of the chemistry of living cells
W E Smith and J Reglinski 227
Surface enhanced Resonance Raman spectra of erythrocytes adsorbed on silver
island films
S Podtynchencko, I B Zavodnik and S A Maskevich 235
Conformational order in biomembranes:Quantitative determination by infrared
spectroscopy
R Mendelsohn 237
NMR and IR studies of the effect of calcium on the binding of inhibitors to
phospholipase A2
P K Siaich, W U Primrose, D H Robinson, C W Wharton, A J White,
K Drabble and G C K Roberts 241
