SIGs
Role and constitution of a SIG
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Promotors:
- Prof. Gastone Gilli, Ferrara University, Italy
- Prof. Angelo Gavezzotti, Milan University, Italy
- Dr. Giuseppe Filippini, CNR Milan, Italy
Proponents:
- Prof. Joel Bernstein, Ben Gurion University of the
Negev, Israel
- Dr. Frank Allen, Cambridge Crystallographic Data Centre,
U. K.
- Dr. Albert T. H. Lenstra, Antwerpen University, Belgium
- Prof. Dr. Boris Kamenar, Zagreb University,
Croatia
- Dr. Jindrich Hasek, Czech Academy of Sciences, Praha,
Czech Republic
- Prof. Claude Lecomte, Nancy University, France
- Prof. Alajos Kalman, Hungarian Academy of Sciences,
Budapest,Hungary
- Prof. Menahem Kaftory, Israel Institute of Technology,
Haifa, Israel
- Prof. Dr. Jan Kroon, Utrecht University, The Nethelans
- Prof. Jan C. A. Boeyens, University of the
Withwatersrand, Johannesburg, South Africa
1. Introduction
During the last twenty years the importance given to the
study of nonbonded molecular interactions has
continuosly increased in connection with the development
of the new concepts of molecular recognition,
supramolecular chemistry and crystal engineering of novel
materials. The field of nonbonded interactions has
rapidly developed in a widely multidisciplinar area
spread throughout chemistry, biochemistry,
crystallography and material sciences. Today, there is an
ever growing number of theoretical and applicative fields
where a detailed knowledge of the nature of molecular
interactions is crucial, and many of these topics are
assuming a strategical importance in the development of
new advanced technologies:
a- Solid state chemistry: organic metals and
semiconductors, ferroelectric crystals, electro-optical
transducers, second harmonic generators, high-temperature
conductors; crystal engineering in general; heterogeneous
catalysis and molecular surface chemistry;
b- Partially ordered phases: polymeric materials, block
polymers, doped polymers, liquid crystals, epitaxial and
Langmuir-Blodgett films, etc.; gels, direct and inverse
micellae, liposoms, etc.;
c- Molecular engineering: sensors, biosensors, molecular
devices;
d- Molecular biology and pharmacology: molecular graphics,
drug design, molecular recognition of biomolecules
and xenobiotics (drugs) by enzymes, antibodies and
receptors; folding and unfolding of proteins, DNA-protein
complexes, etc.; role of water in binding processes;
e- Modelling of compex molecular aggregates: improved
software and inter- and intramolecular force fields
for molecular mechanics and statistical mechanics (Monte
Carlo, molecular dynamics) simulations of complex
systems, such as crystals, phase transitions, solutions
and molecule-macromolecule-solvent complexes of chemical
or biological interest.
2. Molecular Interaction and
Recognition: A SIG Proposal
In spite of the vast range of applications made possible
by the manipulation of nonbonded forces, the fundamental
principles underlying all of them can be reduced to the
basic concept of molecular recognition controlled by
molecular (nonbonded) interactions. The acronym MIR (Molecular
Interaction and Recognition) seems, therefore, to be well
suited to encompass all the variegated field of
intermolecular forces phenomena, and the constitution of
a
Molecular Interaction and
Recognition
Special Interest
Group (MIRSIG)
of the European
Crystallographic Association
to be appropriate and well-timed for the following reasons:
a- The crystallographic community has given one of the
greatest contributions to the development of our present
ideas on MIR, and still today the crystal structures of
molecular cystals and cocrystals, on one side, and
macromolecules and macromolecule -ligand complexes,
on the other, are the wider and more versatile source of
experimental data on MIR. In this contest, it may well be
asserted that crystallographic databases are, essentially,
giant archives of submicroscopic interactions
keeping track of the interatomic forces that give
rise to stable molecules, and intermolecular
recognition forces able to produce stable molecular
aggregates.
b- There is an undoubted urgency of joining together the
manyfold aspects of the physical chemistry of
molecular interactions in a esame discipline, to become
an unquestionable basis for the understanding of
the principles governing molecular recognition, and the
consequent formation of complex molecular aggregates.
In view of its constant interest in the area, the
European crystallographic community appears to be well
qualified for creating, inside the ECA, an international
forum on MIR, that can become, in the future, a
pole of attraction for all the interested
crystallographers as well as for a number of scientists
of non-crystallographic formation working in the
field.
3. Objectives
The proposed MIRSIG is intended:
a- to bring together researchers interested to the
theoretical experimental and applicative aspects of MIR
phenomena;
b- to organize meetings, workshops, schools and, in
particular, dedicated microsymposia within the annual ECM
meetings dedicated to the divulgation and
deepening of MIR themes;
c- to contribute to the advancement of MIR researches
with particular reference to:
* Systematics of molecular interactions: van der Waals
and multipolar interactions, hydrogen bonding, charge
transfer:
* Physico-mathematical models of molecular interactions:
semiempirical interaction potentials, ab initio CI
and DFT evaluation of quantum-mechanical
interaction observables;
* Theoretical models of molecular aggregates: modelling
and simulation of crystals, crystal-forming processes (clustering
in liquids and solutions, nucleation, crystal growth),
solid state reactions, molecular recognition of
molecules and macromolecules in gases and solutions by
lattice-energy, molecular dynamics and Monte Carlo
calculations;
* MIR applications of crystallographic databases:
improved methods of database searching for the study of
molecular interaction and recognition
phenomena in crystals;
* Interaction-induced molecular relaxation: molecular
geometry deformations induced by inter- and
intramolecular nonbonded interactions; molecular
interactions seen as incipient chemical reactions;
crystal structure correlations;
* Phenomenology of molecular recognition: experimental
investigations on the structure of crystals, cocrystals,
inclusion compounds, chlatrates, molecular and
macromolecular complexes; systematics of molecular
recognition patterns;
* MIR-based technologies: development of modern
technologies making use of MIR methods and principles;
improvements in the modelling and rational design of new
materials endowed with specific physical properties;
crystal engineering.
4. Relations with ECA
MIRSIG is a special interest group of ECA conforming to
ECA Statutes and By-laws.
5. Membership
The membership of the MIRSIG is open to all European
crystallographers active in the field of molecular
interaction and recognition studies who (i) are living or
working in a country which is a National Member of ECA or
(ii) are registered as ECA Individual Members.
MIRSIG Founding Members have to be registered as ECA
Individual Members.
6. Organization
The MIRSIG activities will be organized by the "MIRSIG
Board" consisting of three members,
chairperson, vice-chairperson and secretary , elected for
a period of three years. The election procedure will be
established during the start-up period of MIRSIG and,
anyway, non later than the next ECM to be hold in Nancy
in 2000.
Till this time, the preliminary Board will consist of
Gastone Gilli, chairman, e-mail: GGilli.chim@dns.unife.it
Giuseppe Filippini, secretary
