Subject: CAMD symposium (San Diego)

From: <[email-masked]>
Date: 31 Jan 1994 15:09:58 U

Subject:  CAMD symposium (San Diego)
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Listed below is the program for the "Applications of Computer-Aided Molecular
Design:  Agrochemicals, Materials, and Pharmaceuticals" symposium which will
be held at the Spring ACS National Meeting in San Diego, March 13-17, 1994. 
The symposium is aimed at describing practical applications of molecular
modeling techniques, i.e. what products have been designed using CAMD?  We
hope to see you there.

M. K. Holloway, C. H. Reynolds, H. Cox (organizers)

Monday Afternoon, March 14
Pharmaceuticals
M. K. Holloway, Presiding

	De Novo Design:  Ligand Construction and Prediction of Affinity, Garland M.
Marshall, Washington University.
	De Novo Design of Highly Diverse Structures Complementary to Enzyme Binding
Sites:  Applications to Thermolysin, Regine S. Bohacek, Ciba-Geigy.
	Novel Methods for De Novo Drug Design.  Mark A. Murcko, Vertex.
	On Beyond CAVEAT:  Development of CLASS and the Databases TRIAD and ILIAD,
Paul A. Bartlett, UC Berkeley.
	Application of Novel Structural Representations to Computer-Aided Molecular
Design, Gerald M. Maggiora, Upjohn.
	Computer Aided Design of New Drugs Based on Retrometabolic Concepts, Nicholas
S. Bodor, University of Florida.
	Molecular Dynamics Simulations of Biomembranes:  An Aid in Understanding
Membrane Permeation by Drugs, Terry R. Stouch, Bristol-Myers Squibb.
	Computer-Aided Design of Rhinovirus Screening Panel by Molecular Response and
Genetic Algorithms, Edward P. Jaeger, Sterling

Monday evening, March 14
Sci-Mix poster session

	A Sequence-Coupling Approach to Predicting HIV Protease Cleavage Sites in
Proteins, K. C. Chou, Upjohn.
	RMS Analysis of Conformation Space:  Application to Two Peptide Antagonists
of Endothelin, Judith C. Hempel, BioSym.
	Developing 3-D QSAR Models Using APEX-3D:  Methodology and Applications,
Erich R. Vorpagel, BioSym.
	The Application of Rapid Combined Electrostatic and Steric Molecular
Similarity Calculations in Drug Design, David M. Ricketts, BioSym.
	Exhaustive Search for Molecular Linkers in Structure-Based Drug Design, Peter
W. Rose, Agouron.
	Replacement of the Phosphate Linkage in Oligodeoxynucleotides by an Amide
Linkage:  A Molecular Mechanics and Dynamics Study, Romain M. Wolf,
Ciba-Geigy, Basel.
	Estimation of Molecular Lipophilicity:  Treatment of Flexible Heterocycles,
Vellarkad N. Viswanadhan, Gensia
	An AM1 Examination of Captopril and its Demethylated Analogue, Brian T. Luke,
IBM.
	Energetic Trends in Template-Host Interactions:  Computer Simulations of
Template Binding Within Zeolitic Structures, D. W. Lewis, The Royal
Institution of G.B.
	Why the Siloxanes are Different?, S. Grigoras, Dow Corning
	Computational Studies of Methanol Adsorption in Zeolites, J. D. Gale,
Imperial College, London
	Molecular Modeling of Poly(acrylic acid), PAA, and Poly(methyl acrylic acid),
PMA, M. R. Ravi, Univ. of Illinois at Chicago
	A Genetic Algorithm Framework for Computer-Aided Molecular Design, V.
Venkatasubramanian, Purdue
	Mechanistic Study of Nitriding Process on Fe(100) and Ni(100) Surfaces, H.
Cheng, Air Products & Chemicals
	Hydrogen Adsorption and Dissociation on Pd and Cu Surfaces, T. Klitsner,
Sandia
	Design and Synthesis of 5,6-Dihydro-4H-1,3,4-Oxadiazines as Potential
Octopaminergic Insecticides, Mark A. Dekeyser, Uniroyal
	Optimal Experimental Designs for (Possibly) Censored Data, D.M. Borth,
Uniroyal

Tuesday Morning, March 15
Pharmaceuticals
M. K. Holloway, Presiding

	Protein Structure Prediction:  Implications for Drug Design, Fred E. Cohen,
UCSF
	Structure-Based Design of HIV-1 Protease Inhibitors Employing a Simple Method
for Predicting Activity, M. Katharine Holloway, Merck.
	De Novo Design of Potent Nonpeptide Cyclic Ureas as HIV Protease Inhibitors,
Patrick Y.S. Lam, DuPont-Merck.
	Molecular Modeling of Amiloride Analogs, Carol A Venanzi, NJIT.
	A Molecular Modeling and Molecular Biology Investigation of the Alpha 1
Subtypes:  The Design of Selective Inhibitors, Frank K. Brown, Glaxo.
	A Combined Synthetic and Computational Approach Towards the Design of Novel
Pyrrolidine Substance P Inhibitors, James P. Rizzi, Pfizer.
	Molecular Modeling and QSAR Studies in Pursuit of Highly Potent Substituted
Octanoamide Angiotensin II Receptor Antagonists, Donald B. Boyd, Lilly.

Tuesday Afternoon, March 15
Materials
C. H. Reynolds, Presiding

	Molecular Dynamics Simulations of Carbyne Network Polymers, K. Merz, Jr.,
Pennsylvania State Univ.
	Design of Molecular Conductors and Superconductors, R. C. Haddon, AT&T Bell
Labs
	Molecular Simulation and Design of Photoconductors, P. M. Kazmaier, Xerox
	Applications of Atomistic Simulations to Design of Materials, W. A.Goddard,
California Institute of Tech.
	Computer Simulation of Polyelectrolyte Adsorption on Mineral Surfaces, S. J.
Fitzwater, Rohm and Haas
	Computer Aided Design of Polymers for Gas Separation Membranes, S. H.
Jacobson, Hoechst Celanese
	A Comparison of PM3, Local Density Functional Theory, and Experiment:  The
Geometry and Dipole Moments of Aromatic Heterocyclics, J. M. McKelvey, Eastman
Kodak
	Computational Analysis of Azine-N-Oxides as Candidate Energetic Materials,J.
P. Ritchie, Los Alamos

Wednesday Afternoon, March 16
Agrochemicals
H. Cox, Presiding

	Molecular and Brownian Dynamics of Proteins, J. Andrew McCammon, Univ. of
Houston
	Semi-Empirical Quantum Chemical Probes of Mechanism of Chorismate Mutase,
Stephen B. Bowlus, Sandoz
	Rational Design of Novel Ergosterol Biosynthesis Inhibitor Fungicides,
Charles H. Reynolds, Rohm & Haas
	Insect Aggregation Pheromone Response Synergized by "Host-type" Volatiles: 
Molecular Modeling Evidence for an Allosteric Mechanism in Carpophilus
Hemipterus (Coleoptera), Richard J. Petroski, USDA, Peoria
	Combined Use of Linear and Nonlinear Multivariate Analyses in SAR Studies: 
Application to Chemoreception, D. Domine, CTIS, Lyon
	Predicting Activity of Protoporphyrinogen Oxidase Inhibitors by
Computer-aided Molecular Modeling, Stephen O. Duke (USDA, MS)

Thursday Morning, March 17
Agrochemicals
H. Cox, Presiding

	The Use of QSAR in the Design of Agrochemicals, Corwin Hansch, Pomona College
	Experimental Design in Organic Synthesis, Lawrence H. Brannigan, Monsanto
	Tautomeric Equilibria of Bioactive Compounds Determined from Partition
Measurements, A.J. Leo , Pomona College
	The Design of Insecticidal Uncouplers, David M. Gange, American Cyanamid
	The Use of Predictive Toxicology in the Optimal Design of New Chemicals,
Vijay K. Gombar, Health Designs
	Comparison of in vivo and in vitro Toxicity Tests Co-inertia Analysis, J.
Devillers, CTIS, Lyon
	QSAR and Computational Chemistry: Pollution Prevention and 
Risk Assessment of Industrial Chemicals, Robert L. Lipnick, EPA