From owner-chemistry@ccl.net Sat Feb 3 02:48:00 2007 From: "soumya s soumya_samineni:-:rediff.com" To: CCL Subject: CCL: bond lengths and exp data Message-Id: <-33514-070203024233-21813-IqSNc3AXIiIPYxYhC3Jyzw * server.ccl.net> X-Original-From: "soumya s" Date: Sat, 3 Feb 2007 02:42:29 -0500 Sent to CCL by: "soumya s" [soumya_samineni|a|rediff.com] Hi all... Where can i find tabulated experimental data on dimer (homo and hetero) bond lenghts and disassociation energies, with which i can compare my computational data. It will be nice, if some one can provide the table if they have one with them sry for the trouble.. thanx in advance soumya From owner-chemistry@ccl.net Sat Feb 3 11:52:01 2007 From: "David Gallagher gallagher.da(0)gmail.com" To: CCL Subject: CCL: software Message-Id: <-33515-070202194437-31108-MTkjJNU8Q9bONDTWrN6TPA[*]server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="=====================_31602890==.ALT" Date: Fri, 02 Feb 2007 15:49:50 -0800 Mime-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da**gmail.com] --=====================_31602890==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed If your molecules are too large for ab initio, then MOPAC2007 is worth considering. It's new PM6 method is claimed to be a big improvement over AM1 and PM3 for thermodynamic properties. It runs on Windows or Linux and is free for academics at www.mopac2007.com. Regards, David Gallagher At 07:12 AM 2/2/2007, taye beyene beyene sene3095|,|yahoo.com wrote: >You can use Gauassian03 or Gaussitan98 programm packages to calculae the >frequency of ur compound and extract thermodynamic properties. > >"neeraj misra misraneeraj _ gmail.com" wrote: > >Sent to CCL by: "neeraj misra" [misraneeraj]-[gmail.com] >I AM LOOKING FOR A SOFTWARE (PREFERABLY WINDOWS) WHICH CAN CALCULATE >THERMODYNAMIC PROPERTIES OF A MOLECULE IN DETAIL. >THANKS IN ADVANCE > > >http://www.ccl.net/cgi-bin/ccl/send_ccl_message >http://www.ccl.net/cgi-bin/ccl/send_ccl_message >http://www.ccl.net/chemistry/sub_unsub.shtml >http://www.ccl.net/spammers.txt > > > > > >Don't get soaked. Take >a quick >peak at the forecast >with >theYahoo! >Search weather shortcut. --=====================_31602890==.ALT Content-Type: text/html; charset="us-ascii" If your molecules are too large for ab initio, then MOPAC2007 is worth considering. It's new PM6 method is claimed to be a big improvement over AM1 and PM3 for thermodynamic properties. It runs on Windows or Linux and is free for academics at www.mopac2007.com .

Regards,
David Gallagher

At 07:12 AM 2/2/2007, taye beyene beyene sene3095|,|yahoo.com wrote:

You can use Gauassian03 or Gaussitan98 programm packages to calculae the
frequency of ur compound and extract thermodynamic properties.

"neeraj misra misraneeraj _ gmail.com" <owner-chemistry(_)ccl.net> wrote:

Sent to CCL by: "neeraj misra" [misraneeraj]-[gmail.com]

I AM LOOKING FOR A SOFTWARE (PREFERABLY WINDOWS) WHICH CAN CALCULATE THERMODYNAMIC PROPERTIES OF A MOLECULE IN DETAIL.

THANKS IN ADVANCE

Don't get soaked. Take a quick peak at the forecast
with the Yahoo! Search weather shortcut.

--=====================_31602890==.ALT-- From owner-chemistry@ccl.net Sat Feb 3 13:06:01 2007 From: "Cherif F. Matta cherif.matta!^!dal.ca" To: CCL Subject: CCL:G: New Book Release: The Quantum Theory of Atoms in Molecules Message-Id: <-33516-070203130016-505-FL6ms6n2RLY2/aHYctg5Ug[]server.ccl.net> X-Original-From: "Cherif F. Matta" Date: Sat, 3 Feb 2007 13:00:13 -0500 Sent to CCL by: "Cherif F. Matta" [cherif.matta%%dal.ca] Dear Colleagues, It is with great pleasure that I announce the release of this new book to the theoretical and computational chemistry community: The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design (Wiley-VCH, 2007); Edited by Cherif F. Matta and Russell J. Boyd, (with a Foreword by Axel D. Becke). http://ca.wiley.com/WileyCDA/WileyTitle/productCd-3527307486,descCd-tableOfContents.html The Table of Contents, Preface, a sample chapter(Introduction), and the Subject Index, can be downloaded free of charge, respectively, at: http://media.wiley.com/product_data/excerpt/86/35273074/3527307486-2.pdf http://media.wiley.com/product_data/excerpt/86/35273074/3527307486-1.pdf http://media.wiley.com/product_data/excerpt/86/35273074/3527307486.pdf http://media.wiley.com/product_data/excerpt/86/35273074/3527307486-3.pdf The contributors to this book (in alphabetical order) are: Ibon Alkorta, Yosslen Aray, Richard F. W. Bader, Miguel A. Blanco, Russell J. Boyd, Curt M. Breneman, Fernando Corts-Guzmn, Aurora Costales, Gabriel Cuevas, Richard Dawes, Birger Dittrich, Jason R. Dwyer, Jos Elguero, Enrique Espinosa, Carlo Gatti, Ronald J. Gillespie, Kathleen M. Gough, Sawomir J. Grabowski, Benot Guillot, Christopher E. Henze, Jess Hernndez-Trujillo, Christian Jelsch, Todd A. Keith, Anglique Lagoutte, Claude Lecomte, Laurence Leherte, Vctor Luaa, Peter Luger, Piero Macchi, Preston J. MacDougall, Ignasi Mata, Eduard Matito, Cherif F. Matta, Elies Molins, Paula Mori-Snchez, Angel Martn Pends , Virginie Pichon-Pesme, Jordi Poater, Paul L. A. Popelier, Michael Rafat, Jesus Rodrguez, Bernard Silvi, Angelo Sironi, Miquel Sol, Nagamani Sukumar, Vladimir G. Tsirelson, David Vega, Daniel P. Vercauteren, Tammy L. Welshman CONTENTS: --------- Foreword (Axel D. Beke). Preface (Cherif F. Matta and Russell J. Boyd). List of Abbreviations Appearing in this Volume. List of Contributors. 1 AN INTRODUCTION TO THE QUANTUM THEORY OF ATOMS IN MOLECULES (Cherif F. Matta and Russell J. Boyd). 1.1 Introduction. 1.2 The Topology of the Electron Density. 1.3 The Topology of the Electron Density Dictates the Form of Atoms in Molecules. 1.4 The Bond and Virial Paths, and the Molecular and Virial Graphs. 1.5 The Atomic Partitioning of Molecular Properties. 1.6 The Nodal Surface in the Laplacian as the Reactive Surface of a Molecule. 1.7 Bond Properties. 1.8 Atomic Properties. 1.9 "Practical" Uses and Utility of QTAIM Bond and Atomic Properties. 1.10 Steps of a Typical QTAIM Calculation. References. PART I: ADVANCES IN THEORY. 2 THE LAGRANGIAN APPROACH TO CHEMISTRY (Richard F. W. Bader). 2.1 Introduction. 2.2 The Lagrangian Approach. 2.3 The Action Principle in Quantum Mechanics. 2.4 From Schrdinger to Schwinger. 2.5 Molecular Structure and Structural Stability. 2.6 Re.ections and the Future. References. 3 ATOMIC RESPONSE PROPERTIES (Todd A. Keith). 3.1 Introduction. 3.2 Apparent Origin-dependence of Some Atomic Response Properties. 3.3 Bond Contributions to "Null" Molecular Properties. 3.4 Bond Contributions to Atomic Charges in Neutral Molecules. 3.5 Atomic Contributions to Electric Dipole Moments of Neutral Molecules. 3.6 Atomic Contributions to Electric Polarizabilities. 3.7 Atomic Contributions to Vibrational Infrared Absorption Intensities. 3.8 Atomic Nuclear Virial Energies. 3.9 Atomic Contributions to Induced Electronic Magnetic Dipole Moments. 3.10 Atomic Contributions to Magnetizabilities of Closed-Shell Molecules. References. 4 QTAIM ANALYSIS OF RAMAN SCATTERING INTENSITIES: INSIGHTS INTO THE RELATIONSHIP BETWEEN MOLECULAR STRUCTURE AND ELECTRONIC CHARGE FLOW (Kathleen M. Gough, Richard Dawes, Jason R. Dwyer, and Tammy L. Welshman). 4.1 Introduction. 4.2 Background to the Problem. 4.3 Methodology. 4.4 Specific Examples of the Use of AIM2000 Software to Analyze Raman Intensities. 4.5 Patterns in alpha That Are Discovered Through QTAIM. 4.6 Patterns in qa/qrCH That Apply Across Di.erent Structures, Conformations, Molecular Types: What is Transferable? 4.7 What Can We Deduce From Simple Inspection of delta alpha/delta rCH and delta alpha/ delta rCC From Gaussian? 4.8 Conclusion. References. 5 TOPOLOGICAL ATOM_ATOM PARTITIONING OF MOLECULAR EXCHANGE ENERGY AND ITS MULTIPOLAR CONVERGENCE (Michel Rafat and Paul L. A. Popelier). 5.1 Introduction. 5.2 Theoretical Background. 5.3 Details of Calculations. 5.4 Results and Discussion. 5.5 Conclusion. References. 6 THE ELF TOPOLOGICAL ANALYSIS CONTRIBUTION TO CONCEPTUAL CHEMISTRY AND PHENOMENOLOGICAL MODELS (Bernard Silvi and Ronald J. Gillespie). 6.1 Introduction. 6.2 Why ELF and What is ELF? 6.3 Concepts from the ELF Topology. 6.4 VSEPR Electron Domains and the Volume of ELF Basins. 6.5 Examples of the Correspondence Between ELF Basins and the Domains of the VSEPR Model. 6.6 Conclusions. References. PART II: SOLID STATE AND SURFACES. 7 SOLID STATE APPLICATIONS OF QTAIM AND THE SOURCE FUNCTION MOLECULAR CRYSTALS, SURFACES, HOSTGUEST SYSTEMS AND MOLECULAR COMPLEXES (Carlo Gatti). 7.1 Introduction. 7.2 QTAIM Applied to Solids the TOPOND Package. 7.3 QTAIM Applied to Molecular Crystals. 7.4 QTAIM Applied to Surfaces. 7.5 QTAIM Applied to HostGuest Systems. 7.6 The Source Function: Theory. References. 8 TOPOLOGY AND PROPERTIES OF THE ELECTRON DENSITY IN SOLIDS (Vctor Luaa, Miguel A. Blanco, Aurora Costales, Paula Mori-Snchez, and Angel Martn Pends). 8.1 Introduction. 8.2 The Electron Density Topology and the Atomic Basin Shape. 8.3 Crystalline Isostructural Families and Topological Polymorphism. 8.4 Topological Classi.cation of Crystals. 8.5 Bond Properties Continuity from the Molecular to the Crystalline Regime. 8.6 Basin Partition of the Thermodynamic Properties. 8.7 Obtaining the Electron Density of Crystals. References. 9 ATOMS IN MOLECULES THEORY FOR EXPLORING THE NATURE OF THE ACTIVE SITES ON SURFACES (Yosslen Aray, Jesus Rodrguez, and David Vega). 9.1 Introduction. 9.2 Implementing the Determination of the Topological Properties of p(r) from a Three-dimensional Grid. 9.3 An Application to Nanocatalyts Exploring the Structure of the Hydrodesulfurization MoS2 Catalysts. References. PART III: EXPERIMENTAL ELECTRON DENSITIES AND BIOLOGICAL MOLECULES. 10 INTERPRETATION OF EXPERIMENTAL ELECTRON DENSITIES BY COMBINATION OF THE QTAMC AND DFT (Vladimir G. Tsirelson). 10.1 Introduction. 10.2 Specificity of the Experimental Electron Density. 10.3 Approximate Electronic Energy Densities. 10.4 The Integrated Energy Quantities. 10.5 Concluding Remarks. References. 11 TOPOLOGICAL ANALYSIS OF PROTEINS AS DERIVED FROM MEDIUM AND HIGHRESOLUTION ELECTRON DENSITY: APPLICATIONS TO ELECTROSTATIC PROPERTIES (Laurence Leherte, Benoit Guillot, Daniel P. Vercauteren, Virginie Pichon-Pesme, Christian Jelsch, Angelique Lagoutte, and Claude Lecomte). 11.1 Introduction. 11.2 Methodology and Technical Details. 11.3 Topological Properties of Multipolar Electron Density Database. 11.4 Analysis of Local Maxima in Experimental and Promolecular Mediumresolution Electron Density Distributions. 11.5 Calculation of Electrostatic Properties from Atomic and Fragment Representations of Human Aldose Reductase. 11.6 Conclusions and Perspectives. References. 12 FRAGMENT TRANSFERABILITY STUDIED THEORETICALLY AND EXPERIMENTALLY WITH QTAIM IMPLICATIONS FOR ELECTRON DENSITY AND INVARIOM MODELING (Peter Luger and Birger Dittrich). 12.1 Introduction. 12.2 Experimental Electron-density Studies. 12.3 Studying Transferability with QTAIM Atomic and Bond Topological Properties of Amino Acids and Oligopeptides. 12.4 Invariom Modeling. 12.5 Applications of Aspherical Invariom Scattering Factors. 12.6 Conclusion. References. PART IV: CHEMICAL BONDING AND REACTIVITY. 13 INTERACTIONS INVOLVING METALS FROM "CHEMICAL CATEGORIES" TO QTAIM, AND BACKWARDS (Piero Macchi and Angelo Sironi). 13.1 Introduction. 13.2 The Electron Density in Isolated Metal Atoms Hints of Anomalies. 13.3 Two-center Bonding. 13.4 Three-center Bonding. 13.5 Concluding Remarks. References. 14 APPLICATIONS OF THE QUANTUM THEORY OF ATOMS IN MOLECULES IN ORGANIC CHEMISTRY CHARGE DISTRIBUTION, CONFORMATIONAL ANALYSIS AND MOLECULAR INTERACTIONS (Jess Hernndez-Trujillo, Fernando Corts-Guzmn, and Gabriel Cuevas). 14.1 Introduction. 14.2 Electron Delocalization. 14.3 Conformational Equilibria. 14.4 Aromatic Molecules. References. 15 AROMATICITY ANALYSIS BY MEANS OF THE QUANTUM THEORY OF ATOMS IN MOLECULES (Eduard Matito, Jordi Poater, and Miquel Sol ). 15.1 Introduction. 15.2 The Fermi Hole and the Delocalization Index. 15.3 Electron Delocalization in Aromatic Systems. 15.4 Aromaticity Electronic Criteria Based on QTAIM. 15.5 Applications of QTAIM to Aromaticity Analysis. 15.6 Conclusions. References. 16 TOPOLOGICAL PROPERTIES OF THE ELECTRON DISTRIBUTION IN HYDROGEN-BONDED SYSTEMS (Ignasi Mata, Ibon Alkorta, Enrique Espinosa, Elies Molins, and Jos Elguero). 16.1 Introduction. 16.2 Topological Properties of the Hydrogen Bond. 16.3 Energy Properties at the Bond Critical Point (BCP). 16.4 Topological Properties and Interaction Energy. 16.5 Electron Localization Function, n(r). 16.6 Complete Interaction Range. 16.7 Concluding Remarks. References. 17 RELATIONSHIPS BETWEEN QTAIM AND THE DECOMPOSITION OF THE INTERACTION ENERGY COMPARISON OF DIFFERENT KINDS OF HYDROGEN BOND (Stawomir J. Grabowski). 17.1 Introduction. 17.2 Diversity of Hydrogen-bonding Interactions. 17.3 The Decomposition of the Interaction Energy. 17.4 Relationships between the Topological and Energy Properties of Hydrogen Bonds. 17.5 Various Other Interactions Related to Hydrogen Bonds. 17.6 Summary. References. PART V: APPLICATION TO BIOLOGICAL SCIENCES AND DRUG DESIGN. 18 QTAIM IN DRUG DISCOVERY AND PROTEIN MODELING (Nagamani Sukumar and Curt M. Breneman). 18.1 QSAR and Drug Discovery. 18.2 Electron Density as the Basic Variable. 18.3 Atom Typing Scheme and Generation of the Transferable Atom Equivalent (TAE) Library. 18.4 TAE Reconstruction and Descriptor Generation. 18.5 QTAIM-based Descriptors. 18.6 Sample Applications. 18.7 Conclusions. References. 19 FLESHING-OUT PHARMACOPHORES WITH VOLUME RENDERING OF THE LAPLACIAN OF THE CHARGE DENSITY AND HYPERWALL VISUALIZATION TECHNOLOGY (Preston J. MacDougall and Christopher E. Henze). 19.1 Introduction. 19.2 Computational and Visualization Methods. 19.3 Subatomic Pharmacophore Insights. 19.4 Conclusion. References. INDEX. With my very best wish to all. Cherif ------------------------------------------- Cherif F. Matta, Ph.D., MCIC Assistant Professor of Chemistry Department of Chemistry and Physics Mount Saint Vincent University Halifax, NS, Canada B3M 2J6. & Adjunct Professor of Chemistry Dalhousie University Halifax, NS, Canada B3H 4J3. ------------------------------------------- Tel.: +1(902)457 6142 Fax: +1(902)457 6134 Web-site: http://chem.utoronto.ca/~cmatta/ ------------------------------------------- From owner-chemistry@ccl.net Sat Feb 3 16:15:01 2007 From: "Cherif F. Matta cherif.matta:-:dal.ca" To: CCL Subject: CCL:G: Biocomputational Chemistry Symposium - CSC2007: Call for Abstracts Message-Id: <-33517-070203160946-6716-pYhTgfGoItD5b5LZiOwvhQ\a/server.ccl.net> X-Original-From: "Cherif F. Matta" Date: Sat, 3 Feb 2007 16:09:43 -0500 Sent to CCL by: "Cherif F. Matta" [cherif.matta^^^dal.ca] Dear Colleagues, I am organizing a Symposium on Biocomputational Chemistry as a part of the 90th Canadian Chemistry Conference and Exhibition (CSC2007), May 26-30, 2007, to take place in Winnipeg, Manitoba, Canada. The Symposium will cover topics from method development to computational studies of biochemical and medicinal systems, with an emphasis on the interplay between theory and experiment. ABSTRACT SUBMISSIONS ARE WELCOME! To register and/or submit an abstract visit the CSC2007 site: http://www.csc2007.ca/ --------------------- Details about the Biocomputational Chemistry Symposium are updated at: http://www.csc2007.ca/symposia_physical.htmlPT3_?_Biocomputational_Chemistry --------------------- SPONSORS OF THIS SYMPOSIUM: ============================ * Chemical Computing Group, Inc.: http://www.chemcomp.com/ * Gaussian, Inc.: http://www.gaussian.com/home.htm * Mount Saint Vincent University: http://www.msvu.ca/ ORGANIZER ========= * Cherif F. Matta, Mount Saint Vincent University and Dalhousie University http://www.chem.utoronto.ca/~cmatta/ CONFIRMED INVITED SESSION CHAIRS: ================================= * Richard F. W. Bader, McMaster University http://www.chemistry.mcmaster.ca/faculty/bader/ * James Gould, University of Windsor http://www.uwindsor.ca/units/biochem/web/ChemistryPeople.nsf/19ddc575537630c20525686a006ce0f8/a14e3d38447278ae85256a46004bca6d!OpenDocument * Stacey Wetmore Lethbridge University http://people.uleth.ca/~stacey.wetmore/ CONFIRMED INVITED SPEAKERS / TOPICS IN ALPHABETICAL ORDER: ========================================================== * Paul Ayers, McMaster University Topic: (a) Approaches to the Protein Folding Problem or (b) Modeling Enzyme Mimics. http://www.chemistry.mcmaster.ca/ayers/ * Axel Becke, Dalhousie University Title: A New Density Functional for Weak Interactions in Bio-organic Systems http://chemistry.dal.ca/Faculty/Professors/Becke,_Axel.php * Curt Breneman, Rensselaer Polytechnic University Topic: To be announced http://www.rpi.edu/dept/chem/chem_faculty/profiles/breneman.html * Russell Boyd, Dalhousie University Topic: Seleno-enzymes http://chemistry.dal.ca/Faculty/Professors/Boyd,_Russell.php * Katherine Darvesh, Mount Saint Vincent University Title: Computational Chemistry in the Development of Potential Antidementia Inhibitors of Butyrylcholinesterase http://www.msvu.ca/chemistry/faculty/darvesh.htm * Heather Gordon, Brock University Title: Computational Assessment of Flexiblity in Proteins http://www.brocku.ca/chemistry/faculty/Gordon/ * Anna Gubskaya, New Jersey Center for Biomaterials and Rutgers University Title: Computer-Aided Prediction of Bioresponse for Combinatorial Libraries of Biodegradable Polymers http://njbiomaterials.org/web/index.php?p=flabs&s=21844gubska * Pavel Hobza, Center for Biomolecules and Complex Molecular Systems Title: Structure and properties of DNA and Proteins: Stabilization Energies of DNA Base Pairs and Amino Acid Pairs http://fch.upol.cz/katedra/hobza.htm http://www.iupac.org/organ/members/h/hobza.html * Lakshmi Kotra, University Health Network and University of Toronto Topic: To be announced http://www.uhnres.utoronto.ca/labs/kotra/ * Claude Lecomte, Universite Henri Poincare Nancy Topic: To be announced http://www.lcm3b.uhp-nancy.fr/lcm3b/Pages_Perso/Lecomte.php?PHPSESSID=1ec6067f8844a254967c6c1a2e9f7142 * Gilles Peslherbe, Concordia University Title: Computational Studies of Some aspects of Nitric Oxide Chemistry http://artsandscience.concordia.ca/facstaff/p-r/peslherbe * Louis Massa, Hunter College (City University of New York, CUNY) Topic: Quantum Crystallgraphy and its Applications to Proteins http://www.hunter.cuny.edu/chem/massa.shtml * Paul Popelier, The University of Manchester Topic: Quantum Chemical Topology (QCT) peptide force field * Tamar Schlick, New York University Topic: To be announced http://monod.biomath.nyu.edu/ * Peter Tieleman, University of Calgary Topic: Partitioning of Small Molecules in Lipid Bilayers http://moose.bio.ucalgary.ca/index.php?page=Peter_Tieleman * Gang Wu, Queen's University Highly Accurate 23Na Chemical Shielding Calculations as a Tool for Probing Na+ Ion Binding in G-Quadruplex DNA http://www.chem.queensu.ca/people/faculty/Wu/ For further information about the Symposium, contact Cherif F. Matta (E-mail: cherif.matta"at"dal.ca ) ------------------------------------------- Cherif F. Matta, Ph.D., MCIC Assistant Professor of Chemistry Department of Chemistry and Physics Mount Saint Vincent University Halifax, NS, Canada B3M 2J6. & Adjunct Professor of Chemistry Dalhousie University Halifax, NS, Canada B3H 4J3. ------------------------------------------- Tel.: +1(902)457 6142 Fax: +1(902)457 6134 Web-site: http://chem.utoronto.ca/~cmatta/ ------------------------------------------- ................................................................................... New book release: C. F. Matta and R. J. Boyd (Editors), with a Foreword by Axel D. Becke: The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design http://ca.wiley.com/WileyCDA/WileyTitle/productCd-3527307486,descCd-description.html ................................................................................... From owner-chemistry@ccl.net Sat Feb 3 16:59:00 2007 From: "Cherif F. Matta cherif.matta(a)dal.ca" To: CCL Subject: CCL:G: Call for Abstract: BioComputational Chemistry Symposium at the CSC2007 Message-Id: <-33518-070203165237-23774-aNFWrOSxLbTqfvTpwaXihg~~server.ccl.net> X-Original-From: "Cherif F. Matta" Date: Sat, 3 Feb 2007 16:52:33 -0500 Sent to CCL by: "Cherif F. Matta" [cherif.matta^dal.ca] Dear Colleagues, I am organizing a Symposium on Biocomputational Chemistry as a part of the 90th Canadian Chemistry Conference and Exhibition (CSC2007), May 26-30, 2007, to take place in Winnipeg, Manitoba, Canada. The Symposium will cover topics from method development to computational studies of biochemical and medicinal systems, with an emphasis on the interplay between theory and experiment. ABSTRACT SUBMISSIONS ARE WELCOME! To register and/or submit an abstract visit the CSC2007 site: http://www.csc2007.ca/ --------------------- Details about the Biocomputational Chemistry Symposium are updated at: http://www.csc2007.ca/symposia_physical.htmlPT3_?_Biocomputational_Chemistry --------------------- SPONSORS OF THIS SYMPOSIUM: ============================ * Chemical Computing Group, Inc.: http://www.chemcomp.com/ * Gaussian, Inc.: http://www.gaussian.com/home.htm * Mount Saint Vincent University: http://www.msvu.ca/ ORGANIZER ========= * Cherif F. Matta, Mount Saint Vincent University and Dalhousie University http://www.chem.utoronto.ca/~cmatta/ CONFIRMED INVITED SESSION CHAIRS: ================================= * Richard F. W. Bader, McMaster University http://www.chemistry.mcmaster.ca/faculty/bader/ * James Gould, University of Windsor http://www.uwindsor.ca/units/biochem/web/ChemistryPeople.nsf/19ddc575537630c20525686a006ce0f8/a14e3d38447278ae85256a46004bca6d!OpenDocument * Stacey Wetmore Lethbridge University http://people.uleth.ca/~stacey.wetmore/ CONFIRMED INVITED SPEAKERS / TOPICS IN ALPHABETICAL ORDER: ========================================================== * Paul Ayers, McMaster University Topic: (a) Approaches to the Protein Folding Problem or (b) Modeling Enzyme Mimics. http://www.chemistry.mcmaster.ca/ayers/ * Axel Becke, Dalhousie University Title: A New Density Functional for Weak Interactions in Bio-organic Systems http://chemistry.dal.ca/Faculty/Professors/Becke,_Axel.php * Curt Breneman, Rensselaer Polytechnic University Topic: To be announced http://www.rpi.edu/dept/chem/chem_faculty/profiles/breneman.html * Russell Boyd, Dalhousie University Topic: Seleno-enzymes http://chemistry.dal.ca/Faculty/Professors/Boyd,_Russell.php * Katherine Darvesh, Mount Saint Vincent University Title: Computational Chemistry in the Development of Potential Antidementia Inhibitors of Butyrylcholinesterase http://www.msvu.ca/chemistry/faculty/darvesh.htm * Heather Gordon, Brock University Title: Computational Assessment of Flexiblity in Proteins http://www.brocku.ca/chemistry/faculty/Gordon/ * Anna Gubskaya, New Jersey Center for Biomaterials and Rutgers University Title: Computer-Aided Prediction of Bioresponse for Combinatorial Libraries of Biodegradable Polymers http://njbiomaterials.org/web/index.php?p=flabs&s=21844gubska * Pavel Hobza, Center for Biomolecules and Complex Molecular Systems Title: Structure and properties of DNA and Proteins: Stabilization Energies of DNA Base Pairs and Amino Acid Pairs http://fch.upol.cz/katedra/hobza.htm http://www.iupac.org/organ/members/h/hobza.html * Lakshmi Kotra, University Health Network and University of Toronto Topic: To be announced http://www.uhnres.utoronto.ca/labs/kotra/ * Claude Lecomte, Universite Henri Poincare Nancy Topic: To be announced http://www.lcm3b.uhp-nancy.fr/lcm3b/Pages_Perso/Lecomte.php?PHPSESSID=1ec6067f8844a254967c6c1a2e9f7142 * Gilles Peslherbe, Concordia University Title: Computational Studies of Some aspects of Nitric Oxide Chemistry http://artsandscience.concordia.ca/facstaff/p-r/peslherbe * Louis Massa, Hunter College (City University of New York, CUNY) Topic: Quantum Crystallgraphy and its Applications to Proteins http://www.hunter.cuny.edu/chem/massa.shtml * Paul Popelier, The University of Manchester Topic: Quantum Chemical Topology (QCT) peptide force field * Tamar Schlick, New York University Topic: To be announced http://monod.biomath.nyu.edu/ * Peter Tieleman, University of Calgary Topic: Partitioning of Small Molecules in Lipid Bilayers http://moose.bio.ucalgary.ca/index.php?page=Peter_Tieleman * Gang Wu, Queen's University Highly Accurate 23Na Chemical Shielding Calculations as a Tool for Probing Na+ Ion Binding in G-Quadruplex DNA http://www.chem.queensu.ca/people/faculty/Wu/ For further information about the Symposium, contact Cherif F. Matta (E-mail: cherif.matta"at"dal.ca ) ------------------------------------------- Cherif F. Matta, Ph.D., MCIC Assistant Professor of Chemistry Department of Chemistry and Physics Mount Saint Vincent University Halifax, NS, Canada B3M 2J6. & Adjunct Professor of Chemistry Dalhousie University Halifax, NS, Canada B3H 4J3. ------------------------------------------- Tel.: +1(902)457 6142 Fax: +1(902)457 6134 Web-site: http://chem.utoronto.ca/~cmatta/ ------------------------------------------- ................................................................................... New book release: C. F. Matta and R. J. Boyd (Editors), with a Foreword by Axel D. Becke: The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design http://ca.wiley.com/WileyCDA/WileyTitle/productCd-3527307486,descCd-description.html ...................................................................................