SIG-07 Inauguration Document

SIG #7

Special Interest Group
on Molecular Interation and Recognition
of the European Crystallographic Association

– Prof. Gastone Gilli, Ferrara University, Italy
– Prof. Angelo Gavezzotti, Milan University, Italy
– Dr. Giuseppe Filippini, CNR Milan, Italy

– 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: 
Giuseppe Filippini, secretary