{"id":109,"date":"2024-12-11T15:50:35","date_gmt":"2024-12-11T15:50:35","guid":{"rendered":"https:\/\/ecanews.org\/sig-07\/?page_id=109"},"modified":"2024-12-12T10:35:12","modified_gmt":"2024-12-12T10:35:12","slug":"sig-07-inauguration-document","status":"publish","type":"page","link":"https:\/\/ecanews.org\/sig-07\/sig-07-inauguration-document\/","title":{"rendered":"Inauguration document"},"content":{"rendered":"
\n

SIG-07<\/span><\/strong>
\nSpecial Interest Group<\/span><\/strong>
\non Molecular Interaction and Recognition<\/span><\/strong>
\nof the European Crystallographic Association<\/span><\/strong><\/h4>\n
\n

\u00a0Promotors<\/b><\/span>:
\n\u2013 Prof. Gastone Gilli, Ferrara University, Italy
\n\u2013 Prof. Angelo Gavezzotti, Milan University, Italy
\n\u2013 Dr. Giuseppe Filippini, CNR Milan, Italy<\/p>\n

Proponents<\/b><\/span>:
\n\u2013 Prof. Joel Bernstein, Ben Gurion University of the Negev, Israel
\n\u2013 Dr. Frank Allen, Cambridge Crystallographic Data Centre, U. K.
\n\u2013 Dr. Albert T. H. Lenstra, Antwerpen University, Belgium
\n\u2013 Prof. Dr. Boris Kamenar,\u00a0 Zagreb University, Croatia
\n\u2013 Dr. Jindrich Hasek, Czech Academy of Sciences, Praha, Czech Republic
\n\u2013 Prof. Claude Lecomte, Nancy University, France
\n\u2013 Prof. Alajos Kalman, Hungarian Academy of Sciences, Budapest,Hungary
\n\u2013 Prof. Menahem Kaftory, Israel Institute of Technology, Haifa, Israel
\n\u2013 Prof. Dr. Jan Kroon, Utrecht University, The Nethelans
\n\u2013 Prof. Jan C. A. Boeyens, University of the Withwatersrand, Johannesburg, South Africa<\/p>\n

1. Introduction<\/b><\/span>
\nDuring the last twenty years the importance given to the study of\u00a0 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:<\/p>\n

    \n
  1. 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;<\/li>\n
  2. Partially ordered phases: polymeric materials, block polymers, doped polymers, liquid crystals, epitaxial and Langmuir-Blodgett films, etc.; gels, direct and inverse micellae, liposoms, etc.;<\/li>\n
  3. Molecular engineering: sensors, biosensors, molecular devices;<\/li>\n
  4. Molecular biology and pharmacology: molecular graphics, drug\u00a0 design, molecular recognition of biomolecules and xenobiotics\u00a0 (drugs) by enzymes, antibodies and receptors; folding and\u00a0 unfolding of proteins, DNA-protein complexes, etc.; role of water\u00a0 in binding processes;<\/li>\n
  5. Modelling of compex molecular aggregates: improved software and\u00a0 inter- and intramolecular force fields for molecular mechanics and\u00a0 statistical mechanics (Monte Carlo, molecular dynamics) simulations\u00a0 of complex systems, such as crystals, phase transitions, solutions\u00a0 and molecule-macromolecule-solvent complexes of chemical or\u00a0 biological interest.<\/li>\n<\/ol>\n

    2. Molecular Interaction and Recognition: A SIG Proposal<\/b><\/span>
    \nIn 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<\/p>\n

    \u00a0\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0<\/b>Molecular Interaction and Recognition<\/b>
    \n\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 Special Interest Group (MIRSIG)<\/b>
    \n\u00a0\u00a0\u00a0\u00a0\u00a0\u00a0 of the European Crystallographic Association<\/b><\/p>\n

    to be appropriate and well-timed for the following reasons:<\/p>\n

      \n
    1. 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\u00a0 cocrystals, on one side, and macromolecules and macromolecule\u00a0 -ligand complexes, on the other, are the wider and more versatile source of experimental data on MIR. In this contest, it may well be\u00a0 asserted that crystallographic databases are, essentially, giant\u00a0 archives of submicroscopic interactions keeping track of the\u00a0 interatomic forces that give rise to stable molecules, and\u00a0 intermolecular recognition forces able to produce stable molecular\u00a0 aggregates.<\/li>\n
    2. There is an undoubted urgency of joining together the manyfold\u00a0 aspects of the physical chemistry of molecular interactions in a esame discipline, to become an unquestionable basis for the\u00a0 understanding of the principles governing molecular recognition, and the consequent formation of complex molecular aggregates.<\/li>\n<\/ol>\n

      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\u00a0 become, in the future, a pole of attraction for all the interested crystallographers as well as for a number of scientists of\u00a0 non-crystallographic formation working in the field.<\/p>\n

      3. Objectives<\/b><\/span>
      \nThe proposed MIRSIG is intended:<\/p>\n

        \n
      1. to bring together researchers interested to the theoretical experimental and applicative aspects of MIR phenomena;<\/li>\n
      2. to organize meetings, workshops, schools and, in particular, dedicated microsymposia within the annual ECM meetings dedicated to the divulgation and deepening of MIR themes;<\/li>\n
      3. to contribute to the advancement of MIR researches with particular reference to:\n
          \n
        • Systematics of molecular interactions: van der Waals and multipolar interactions, hydrogen bonding, charge transfer;<\/li>\n
        • Physico-mathematical models of molecular interactions: semiempirical interaction potentials,\u00a0 ab initio CI and DFT\u00a0 evaluation of quantum-mechanical interaction observables;<\/li>\n
        • Theoretical models of molecular aggregates: modelling and simulation of crystals, crystal-forming processes (clustering in liquids and solutions, nucleation, crystal growth), solid state\u00a0 reactions, molecular recognition of molecules and macromolecules in gases and solutions by lattice-energy, molecular dynamics and Monte Carlo calculations;<\/li>\n
        • MIR applications of crystallographic databases: improved methods of database searching for the study of molecular interaction and\u00a0\u00a0 recognition phenomena in crystals;<\/li>\n
        • Interaction-induced molecular relaxation: molecular geometry deformations induced by inter- and intramolecular nonbonded\u00a0 interactions; molecular interactions seen as incipient chemical reactions; crystal structure correlations;<\/li>\n
        • Phenomenology of molecular recognition: experimental investigations on the structure of crystals, cocrystals, inclusion compounds, chlatrates, molecular and macromolecular complexes; systematics of molecular recognition patterns;<\/li>\n
        • 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.<\/li>\n<\/ul>\n<\/li>\n<\/ol>\n

          4. Relations with ECA<\/b><\/span>
          \nMIRSIG is a special interest group of ECA conforming to ECA Statutes and By-laws.<\/p>\n

          5. Membership<\/b><\/span>
          \nThe 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.\u00a0 MIRSIG Founding Members have to be registered as ECA Individual Members.<\/p>\n

          6. Organization<\/b><\/span>
          \nThe MIRSIG activities will be organized by the \u201cMIRSIG Board\u201d consisting of three members, chairperson, vice-chairperson and secretary, elected for a period of three years.
          \nThe 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.<\/p>\n

          Till this time, the preliminary Board will consist of
          \nGastone Gilli, chairman
          \nGiuseppe Filippini, secretary<\/p>\n","protected":false},"excerpt":{"rendered":"

          SIG-07 Special Interest Group on Molecular Interaction and Recognition of the European Crystallographic Association \u00a0Promotors: \u2013 Prof. Gastone Gilli, Ferrara University, Italy \u2013 Prof. Angelo Gavezzotti, Milan University, Italy \u2013 Dr. Giuseppe Filippini, CNR Milan, Italy Proponents: \u2013 Prof. Joel Bernstein, Ben Gurion University of the Negev, Israel \u2013 Dr. Frank Allen, Cambridge Crystallographic Data […]<\/p>\n","protected":false},"author":45,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-109","page","type-page","status-publish","czr-hentry"],"_links":{"self":[{"href":"https:\/\/ecanews.org\/sig-07\/wp-json\/wp\/v2\/pages\/109"}],"collection":[{"href":"https:\/\/ecanews.org\/sig-07\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ecanews.org\/sig-07\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ecanews.org\/sig-07\/wp-json\/wp\/v2\/users\/45"}],"replies":[{"embeddable":true,"href":"https:\/\/ecanews.org\/sig-07\/wp-json\/wp\/v2\/comments?post=109"}],"version-history":[{"count":12,"href":"https:\/\/ecanews.org\/sig-07\/wp-json\/wp\/v2\/pages\/109\/revisions"}],"predecessor-version":[{"id":123,"href":"https:\/\/ecanews.org\/sig-07\/wp-json\/wp\/v2\/pages\/109\/revisions\/123"}],"wp:attachment":[{"href":"https:\/\/ecanews.org\/sig-07\/wp-json\/wp\/v2\/media?parent=109"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}