COMP Program for New Orleans



 Enclosed is the first draft of the final program for the
 Division of Computers in Chemistry for the New
 Orleans American Chemical Society meeting (end of
 March).   The COMP program consists of 168 papers
 running from Sunday morning to Thursday afternoon,
 with double sessions the entire week and triple
 sessions Sunday and Monday.
 The final program will appear in C&E News in early to
 mid February.
 The enclosed version has not been "prettied up".  It is
 replete with typos and glitches by the program
 program I use.  I apologize for the former, complain
 to ACS on the latter...
 				George Famini
 				COMP Program Chair
 Division of Computers In Chemistry
 G. R. Famini, Program ChairpersonC. J. Cramer, Chairperson
 COSPONSORED SYMPOSIA:CINF:  Neural Networks
 OTHER SYMPOSIA OF INTEREST:
 New Perspectives in Envionmental Chemistry
 ANAL
 Teaching Chemistry on the Web
 CHED
 AI Based Techniques for End Users
 CINF
 Computer Modelng of Polymerization Catalysts
 PMSE
 SOCIAL EVENTS:
 Social Hour  Tues 700PM
 SUNDAYMORNING
 Section A
 ComputationalChemistry Assisted Drug Discovery
 J. Damewood, &litalOrganizer, Presiding&rital
 9:00--1.Assessment of Structure Based Design. I. D. Kuntz
 9:45--2.Moleculr and Brownian dynamics of proteins. J. A. McCammon
 10:30--3.Designing nonpeptidal fibronogen receptor antagonists:  theory in
 collaboration with experiment. A. M. Naylor-Olsen, M. E. Duggan, M. S.
 Egbertson, R. J. Gould, G. D. Hartman
 11:15--4.Quantitative Structure activity relationships of acetlcholinesterase
 inhibitores ofr teh treatment of memory deficits n Alzheimer's disease:  A
 comparative molecular field analysis (CoMFA) study. W. J. Welsh, W. Tong, E. R.
 Collantes, Y. Chen
 Section B
 MonteCarlo Methods in Chemistry
 B. L. Hammond, &litalOrganizer, Presiding&rital
 8:50--IntroductoryRemarks
 9:00--5.Monte Carlo methods for prediction of phase transitions in fluids. A.
 Panagiotopoulos
 9:30--6.Monte Carlo quantum mechanical calculations of molecular thermodynamic
 functions. D. G. Truhlar, R. Q. Topper, J. Srinivasan, S. L. Mielke
 10:00--7.A smart Monte Carlo technique for free energy simulations.  Direct
 calculations of conformational free energies. H. Senderowitz, W. C. Still
 10:30--8.Using Monte Carlo techniques to explore the space of constitutional
 isomers. J-L. M. Faulon
 11:00--9.A method for free energy calculations using iterative techniques. S. M.
 Kumar, P. W. Payne, M. Vasquez
 11:30--10.Complete search of conformational space for met-enkephalin with the
 multicanonical method. F. Eisenmenger, U. H. E. Hansmann
 SUNDAYAFTERNOON
 Section A
 ComputationalChemistry Assisted Drug Discovery
 J. Damewood, &litalPresiding&rital
 1:30--11.The design and synthesis of non peptide peptidomimetic inhibitors of
 the HIV 1 protease.  Evidence for improved transport. A. B. Smits
 2:15--12.RAS farnesyltransferase inhibitors as a new class of antitumor agents:
 A chemical approach to controlling cell signaling. Y. Qian, A. Vogt, S. M.
 Sebti, A. D. Hamilton
 3:00--13.Distorted peptides in bioactive structures. M. Goodman
 3:45--14.The caveat vector approach for structure based disign and combinatorial
 chemistry. P. A. Bartlett, G. Lauri
 4:30--15.Enlightened screening:  a marriage of computer aided design with
 combinatorial libraries. M. Kahn
 Section B
 MonteCarlo Methods in Chemistry
 W. A. Lester, &litalPresiding&rital
 1:30--IntroductoryRemarks
 1:40--16.Recent Progress on QUantum Monte Carlo for Atoms and Molecules. W. A.
 Lester, R. N. Barnett, C. Greef, B. L. Hammond
 2:10--17.QMC Calculation on some positron compounds. N. Jiang, D. M. Schrader
 2:40--18.Quantum Monte Carlo Calculations for heavy elements. H-J. Flad, M.
 Dolg, A. Shulka
 3:10--19.Recent Progress in QMC and VMC treatment of molecules. D. Bressanini,
 J. Reynolds
 3:40--20.VQMC Studies of transition metal atoms. D. Young, J. F. Harrison
 4:10--21.Quantum Monte Carlo for electronic structure of clusters and solids. L.
 Mitas, J. C. Grossman
 4:40--22.QUantum Monte Carlo evaluation of chemical reaction rate coefficients.
 A. C. Gentile, D. A. Evensky, J. Chang, U. Schnupf, N. J. Brown, J. L. Durant,
 M. L. Koszykowski
 Section C
 Physical/ChemicalProperty Prediction
 L. A. Carreira, &litalOrganizer, Presiding&rital
 1:30--IntroductoryRemarks
 1:35--23.Modeling Solute-Solvent interactions:  an overview. C. J. Cramer, D. G.
 Truhlar
 2:20--24.Using Molecular Orbital  based parameters to predict properties. G. R.
 Famini, A. H. Lowrey, L. Y. Wilson
 3:05--Break
 3:20--25.Investigation of solute/solvent characteristics that determine
 solubilities. P. Politzer, J. S. Murray
 4:05--26.Direct ab initio methods for predicting gas phase chemical reaction
 rates. T. N. Truong
 MONDAYMORNING
 Section A
 ComputationalChemistry Assisted Drug Discovery
 J. Damewood, &litalPresiding&rital
 8:30--27.Matrix metallopreateases as drub discovery targets:  Insights from a
 structure based approach. M. F. Browner
 9:15--28.Computational tools in structure based drug design. J. J. Wendoloski
 10:00--29.Fitting inhibitores into the active site of a metalloprotease. Z. R.
 Wasserman
 10:45--30.Computer asisted search for novel calcineurin inhibitors. A. Tempczyk,
 C. Kissinger, H. Parge, V. J. Kalish, E. Villafranca
 11:30--31.A CoMFA Analysis of FXa inhibitors and subsequent comparison with
 protein structure for selectivity issues. R. J. Vaz, L. McLean, J. T. Pelton
 Section B
 MonteCarlo Methods in Chemistry
 D. M. Ferguson, &litalPresiding&rital
 8:45--32.Application of simulated annealing - optimal histogram methods to the
 protein folding problem. D. M. Ferguson, D. G. Garret
 9:15--33.Monte Carlomethods and protein folding. H. A. Scheraga
 9:45--34.A method for the prediction of surface loops/turns and transglobular
 connections in small proteins. A. Kolinski, J. Skolnick, A. Godzik
 10:15--35.Biased probability Monte Carlo as a powerful global energy
 optimization method for miomolecular structure prediction. R. A. Abagyan, M. M.
 Totrov
 10:45--36.Configurational bias Monte Carlo algorithms for bioactive molecules.
 J. S. Bader, C. Liang, M. W. Deem
 11:15--37.Simulation of peptides and proteins - the multicanonical approach. U.
 H. E. Hansmann, Y. Okamoto
 Section C
 Physical/ChemicalProperty Prediction
 G. R. Famini, &litalPresiding&rital
 9:00--IntroductoryRemarks
 9:05--38.The role of hydrogen bonding in solute/solvent interactions. R. W. Taft
 9:50--39.SPARC solvation models for ions:  estimation of pKa in the gas phase
 and non-aqueous solvents. S. H. Hilal, L. A. Carreira, S. W. Karickhoff
 10:35--40.Studies of solution properties of organic compounds by quantitative
 structuer property relationships. P. C. Jurs, J. M. Sutter, H. L. Engelhardt
 11:20--41.Deriving QSPR and QSAR from new autocorrelation descriptors. D.
 Domine, J. Devillers
 11:50--Break
 MONDAYAFTERNOON
 Section A
 ComputationalChemistry Assisted Drug Discovery
 J. Damewood, &litalPresiding&rital
 1:30--42.Degermining Receptor bound conformations of insect neuropeptides. V. A.
 Robets, R. J. Nachman
 2:15--43.A systematic protocol for studying protein ligan interactions. J.
 Given, M. K. Gilson
 3:00--44.CLEW:  Use of a genetic algorithm to determine rules that simplify
 complex pharmacological data. A. L. Parrill, D. P. Dolata
 3:45--45.Directed Diversity #*at*# :  an operating system for combinatorial
 chemistry. D. K. Agrafiotis, E. P. Jaeger
 4:30--46.Finding a needle in a haystack:  Using topological similarity to
 identify biologically active leads. R. Druker, L. B. Pfahler, C. H. Reynolds
 Section B
 ExperimentalMethods for CHemical Models
 K. Rappaport, &litalPresiding&rital
 2:00--IntroductoryRemarks
 2:10--47.Resin Vehicle Characterization through statistically designed
 experiments. M. Altekar, A. N. Sacrlatti
 2:45--48.Synthesis of starch acetate:  statistically designed experiments to
 optimize the reaction conditions. B. I. Feuer, S. Lepeniotis
 3:20--Break
 3:35--49.Development of experimental designs for organic synthetic reactions. W.
 F. Stansbury
 4:10--50.Combining expeimental design and nueral networks:  an empirical
 chemcial process modeling program. A. J. Owens, M. T. Mocella
 Section C
 Physical/ChemicalProperty Prediction
 L. A. Carreira, &litalPresiding&rital
 1:30--51.A general model of solute solvent interactions. R. S. Pearlman, K. M.
 Smith, J. L. Escobar, R. Balducci, F. Deanda
 2:15--52.SAR prediction of Henry's law constant. J. C. Dearden
 2:45--Break
 3:00--53.Group contribution method for the calculation of solubility properties
 of molecules. G. Klopman
 3:45--54.Origins of medium induced fluorine chemical shifts. E. Y. Lau, J. T.
 Gerig
 4:15--55.A computational model to predict two photon absorption resonances. G.
 P. Das, A. T. Yeates, D. S. Dudis
 MONDAYEVENING
 Sci-Mix
 G. R. Famini, &litalOrganizer, Presiding&rital
 8:00--11:00
 56.-- Molecular electronic properties may predict antimalarial activity. A. K.
 Battacharjee, J. M. Karle
 57.-- Calculation of Polarizabilities and hyperpolarizabilities for small
 carbon-sulfur diffuse systems. X. Duan, A. T. Yates, D. S. Dudis
 58.-- Integration of 3D-QSAR and homology modeling in the study of catalytic
 mechanisms and substrate specificty. W. Zheng, A. Tropsha, C. L. Waller
 59.-- Partition Coefficients and phase behavior for nonn-toxic ice inhibitors
 from quantum mechanical and molecular dynamics simulations. S. Trohalaki, R.
 Pachter
 60.-- Using SAR and QSAR to model the activity and structure of the
 quinolone/DNA complex. B. Liorente, F. Leclerc
 61.-- Predicting Toxicity of chemicals to luminescent bacteria (microtox test)
 from linear and nonlinear multivariate analysis. J. Devillers, S. bintein, D.
 Domine
 62.-- The prediction of protein loop structure by conformational search. L.
 Shen, J. Novotny, M. Sippl, R. E. Bruccoleri
 63.-- Ab initio calculation of vibtrational circular dichroism spectra using
 density functional theory. J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J.
 Stephens
 64.-- A united-residue potential for protein-structure simulations by analysis
 of protein crystal data and optimal z-score approach. U. O. G. Liwo, M. R.
 Pincus, R. J. Wawak, S. R. Rackovsky, S. Oldziej, H. A. Scheraga
 65.-- Monte Carlo simulated annealing approach to regional protein folding and
 conformation. L. Carlacci, S. W. Englander
 66.-- Semi-empirical non-linear optical properties:  methods and applications.
 C. C. Clause
 67.-- Modeling Heats of Sublimation and Heats of Formation of Polycyclic
 Hydrocarbons by Comparative Molecular Field Analysis (CoMFA). W. J. Welsh, W.
 Tong, E. R. Collantes
 68.-- Quantitative structure retention relationships for polycyclic aromatic
 hydrocarbons from Comparative molecular field analysis (CoMFA). E. R. Collantes,
 W. J. Welsh, W. Tong
 TUESDAYMORNING
 Section A
 Computersin Chemistry Award Symposium Honoring Norman L. Allinger
 K. Lipkowitz, &litalOrganizer, Presiding&rital
 8:45--WelcomingRemarks- C. Cramer
 8:50--IntroductoryRemarks
 9:00--69.MMFF94:  The Merck molecular force field.  Bridging the gap from small
 organics to proteins. T. A. Halgren, R. B. Nachbar
 9:45--70.On the application of molecular mechnaics and dynamics to biological
 systems:  one of Lou Allinger's legacies. P. A. Kollman
 10:30--71.Modeling carbohydrates. A. F. French
 11:15--72.Computers in Chemistry Award Address:  Recent Work in Molecular
 Mechanics. N. L. Allinger
 Section B
 ExperimentalMethods for Chemical Models
 K. Rappaport, &litalPresiding&rital
 9:00--IntroductoryRemarks
 9:10--73.Statistical Methods for monomer selection in chemical library design.
 C. M. Cribbs, A. Menius, D. Cummins, S. S. Young
 9:45--74.Real time multivariate process monitoring. D. E. Stevens, K. Giese
 10:20--Break
 10:35--75.Hybridizing linear and nonlinear multivariate analyses for optimal
 test series design. D. Domine, J. Devillers
 11:10--76.Statistical model of systematic errors:  an assessment of the Ba-Cu
 and Cu-Y phase diagram. E. B. Rudnyi
 TUESDAYAFTERNOON
 Section A
 ComputationalChemistry Assisted Drug Discovery
 W. J. Welsh, &litalPresiding&rital
 1:30--77.Application of a novel conformatonal bias Monte Carlo method to explore
 the bioactive conformations of the arginine-glycine-aspartate recognition
 sequence. X. L. C. Liang, J. S. Bader, M. W. Deem, G. Went
 2:15--78.Useof an intercommunicating hybrid system for designing chemical with
 desired properties. J. Devillers, C. Putavy, D. Domine
 3:00--79.Theoretical determination of the solvation free energies of the nucleic
 acid bases in water and chloroform. J. E. Eksterowicz, J. L. Miller, P. A.
 Kollman
 3:45--80.Les is more:  Improved conformational sampling in molecular dynamics.
 C. Simmerling, P. A. Kollman
 4:30--81.A novel approach to docking flexible molecules - the flash and churn
 system. M. C. Pitman, I. Rigatousos, D. E. Platt
 Section B
 MolecularModeling Applications to Environmental Problems
 J. Rabinowitz, &litalOrganizer, Presiding&rital
 1:30--IntroductoryRemarks
 1:45--82.Prediction of the oxidative metabolites by cytochrome P450's with
 quantum mechanics and molecular dynamics simulations. G. H. Loew, Y-T. Chang
 2:15--83.Homology modeling of cytochrome P450 2E1 enzyme. W. Zhang, A. Tropsha,
 C. L. Waller
 2:45--84.Predictive models for cytochrome P450 mediated reactions:  a comparison
 of expeiment with theory. J. P. Jones, H. Yin, K. R. Korzekwa
 3:15--85.Realistic simulations of charged macromolecules. L. G. Pedersen
 3:45--Break
 4:00--86.Including Solvent Effects in quantum chemistry. M. C. Zerner
 4:30--87.Hydrophobic and hydrogen bonding effects on Diels-Alder reactions in
 aqueous solution. T. R. Furlani, J. Gao
 5:00--88.Solvent effects on structure and vibrational spectra of bioloecules in
 aqueous solution. E. V. Stefanovich, T. N. Truong
 Section C
 FrugalChemist's Software
 C. James, &litalPresiding&rital
 1:30--89.Macromodel:  The computational chemists molecular modeling tool. C. A.
 Parish, W. C. Still
 2:00--90.Desktop modeling of metal containing drugs.  Platinum antitumor agents
 and gadolinium MRI contrast agents. E. W. Moody, T. R. Cundari
 2:30--91. MOIL-View:  A program for visualization of structure of biomolecules.
 C. Simmerling, P. A. Kollman
 3:00--92.Dynamic display of structure and stereochemistry in the organic
 chemistry course. S. W. Slayden
 3:30--93.Ab initio quality atomic charges and group electronegativity on a PC.
 J. Mullay
 4:00--94.Ab initio molecular orbital calculations and Visualizations on a PC. J.
 B. Forseman
 4:30--95.Computational chemistry and the nationall HPCC software exchange. J. C.
 Pool
 5:00--96.Kinetic simulations on a budget. S. L. Cooke
 TUESDAYEVENING
 Section A
 PosterSession: General Poster Session
 G. R. Famini, &litalOrganizer, Presiding&rital
 7:00--10:00
 97.-- The electrostatic interactions that determine the rate of pseudorotation
 torcess in oxyphosphorane intermediates:  implications with respect to the roles
 of metal ions in the enzymatic cleavage of RNA. T. Uchimaru, M. Uebayasi, T.
 Hirose, S. Txuzuki, A. Yliniemela, K. Tanabe, K. Taira
 98.-- UV Photoelectron and ab initio quantum mechanical characterization of
 nucleotides:  the valence electronic structures of 5'-dAMP(-).Na(+) and
 pGpA.2Na(+).4H2o clusters. P. R. LeBreton, H. S. Kim, Q. Jiang
 99.-- Ab Initio Studies of Troposhperic Sulfur Chemistry. C. Wilson
 100.--  Development of a proton NMR shielding model for the face of a phenyl
 ring. N. H. Martin, N. W. Allen
 101.--  Simulation of internal rotation potential energy curve for serine. K.
 Zhang, A. Chung-Phillips
 56.-- Molecular electronic properties may predict antimalarial activity. A. K.
 Battacharjee, J. M. Karle
 102.--  Modulating force constants of nanosprings. M. Jalaie, K. Lipkowitz
 57.-- Calculation of Polarizabilities and hyperpolarizabilities for small
 carbon-sulfur diffuse systems. X. Duan, A. T. Yates, D. S. Dudis
 58.-- Integration of 3D-QSAR and homology modeling in the study of catalytic
 mechanisms and substrate specificty. W. Zheng, A. Tropsha, C. L. Waller
 103.--  Prediction of aromatic amine carcinogenicity:  QSAR calculated lowest
 unoccupied molecular orbital energy of hypothetical nitrenium ion intermediate.
 R. Purdy
 59.-- Partition Coefficients and phase behavior for nonn-toxic ice inhibitors
 from quantum mechanical and molecular dynamics simulations. S. Trohalaki, R.
 Pachter
 60.-- Using SAR and QSAR to model the activity and structure of the
 quinolone/DNA complex. B. Liorente, F. Leclerc
 104.--  Single atom doping of clusters. L. S. Perkins
 105.--  Ab initio studies of oximide. J. L. Meeks
 61.-- Predicting Toxicity of chemicals to luminescent bacteria (microtox test)
 from linear and nonlinear multivariate analysis. J. Devillers, S. bintein, D.
 Domine
 106.--  An ab initio study of the model thio-wittig reaction PH3CH2 + CH2S
 =&gt PH3S + C2H5. S. M. Bachrach, L. M. Perriott
 107.--  The heuristic potency of art networks for QSAR dat visualization and
 interpretation. D. Domine, J. Devillers, D. Wienke, L. Buydens
 108.--  Application of evolutionary algortihms and a topological index based
 fitting function in the design of combinatorial chemical libraries. S. J. Cho,
 W. Zheng, A. Tropsha
 109.--  Application of Cluster analysis and monte carlo methods in the design of
 combinatorial chemcial libraries. W. Zheng, S. J. Cho, A. Tropsha
 62.-- The prediction of protein loop structure by conformational search. L.
 Shen, J. Novotny, M. Sippl, R. E. Bruccoleri
 110.--  Molecular dynamics (MD) simulations of transmembrane a-helices in a
 lipid bilayer:  tryptophan effect. L. Shen, D. Bassolino, T. R. Stouch
 63.-- Ab initio calculation of vibtrational circular dichroism spectra using
 density functional theory. J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J.
 Stephens
 64.-- A united-residue potential for protein-structure simulations by analysis
 of protein crystal data and optimal z-score approach. U. O. G. Liwo, M. R.
 Pincus, R. J. Wawak, S. R. Rackovsky, S. Oldziej, H. A. Scheraga
 65.-- Monte Carlo simulated annealing approach to regional protein folding and
 conformation. L. Carlacci, S. W. Englander
 66.-- Semi-empirical non-linear optical properties:  methods and applications.
 C. C. Clause
 111.--  Study of trichloromethyl radical proton abstraction reaction with ab
 initio and density functional theory methods. B. S. Jursic
 112.--  Theoretical study of borane catalyzed azide anion addition to
 fluroinated acetonitriles. B. S. Jursic, Z. Zdravkovski
 113.--  Estimation  of five membered and benzo fused five membered rings by
 hybrid DFT computed magnetic properties. B. S. Jursic
 114.--  AM1 study of benzo[c]furan as a dienophile for Diels-Alders reactions.
 B. S. Jursic
 115.--  Density functional theory study of ethylene and acetylene addition to
 oxazole protonated oxazole. B. S. Jursic
 116.--  Density functional study of N-methylpyrrole transformation into
 N-methylisoindole through cycloaddition-extruson reactions. B. S. Jursic
 117.--  Theoretical study of thieno[3,4-d]thiepin and furo[2,4-d]thiepin as
 dienes in the Diels-Alder reaction. B. S. Jursic
 118.--  Average deviation from ideal bond order as a measure for aromaticity.
 AM1 computed aromatic properties of five membered C4H4X ring systems. B. S.
 Jursic
 119.--  Computation of bond dissociation energies of methyl substituted radicals
 with density functioal theory methods. B. S. Jursic, J. W. Timberlake, P. S.
 Engel
 120.--  Monte Carlo studies of the ice binding mechanism of the winter-flounder
 antifreeze proteing (AFP). W. J. Welsh, &lboldW. Tong, R. A. Duta, M. Fagan
 67.-- Modeling Heats of Sublimation and Heats of Formation of Polycyclic
 Hydrocarbons by Comparative Molecular Field Analysis (CoMFA). W. J. Welsh, W.
 Tong, E. R. Collantes
 68.-- Quantitative structure retention relationships for polycyclic aromatic
 hydrocarbons from Comparative molecular field analysis (CoMFA). E. R. Collantes,
 W. J. Welsh, W. Tong
 WEDNESDAYMORNING
 Section A
 Semi-EmpiricalMethods:  Is There a Future?
 A. Holder, &litalOrganizer, Presiding&rital
 8:30--IntroductoryRemarks
 8:35--121. A future for semi-empirical MO?  Heck YES! R. S. Pearlman, K. M.
 Smith
 9:05--122. Using semi-empirical molecular orbital methods in linear free energy
 relationships. G. R. Famini, L. Y. Wilson
 9:35--123. Semi-empirical MO methods:  the middle ground in molecular modeling.
 C. H. Reynolds
 10:05--124. Simulations of substrate-enzyme reactions using AM1 reaction
 coordinate calculations. Y. Lin, G. Duncan, R. King, W. J. Welsh
 10:35--Break
 10:45--125. The role of semiempirical molecular orbital methods within Dupont.
 K. D. Dobbs
 11:15--126. Quantum Mechanical calculations of partial charges in solution, free
 energies of solvation, and partition coefficients. D. J. Giesen, C. C. Chambers,
 Z. Gu, G. D. Hawkins, C. J. Cramer, &lboldD. G. Truhlar
 11:45--127. On the rhodanines. D. B. Boyd, R. J. Loncharich, J. S. Nissen
 Section B
 MolecularModeling Applications to Environmental Problems
 W. C. Herndon, &litalPresiding&rital
 8:30--128. Molecular surface properties as a tool for investigating and
 predicting molecular interactions. P. Politzer, J. S. Murray
 9:00--129. Ab initio calculation of stabilities and infrared spectra of
 molecules and ions. D. H. Aue
 9:30--130. The effect of crowding in the Bay/Fjord region on the structure and
 reactivities of diol-epoxides of polycyclic aromatic hydrocarbons. J.
 Rabinowitz, S. B. Little, L. L. Lewis-Bevan
 10:00--131. Computing structures of DNA damaged by environmental polycyclic
 aromatic carcinogens. B. E. Hingerty, S. Boyde
 10:30--Break
 10:45--132. Catalytic DNA:  theory and computations. G. R. Pack, G. Lamm
 11:15--133. Ab initio quantum mechanical and UV photoelectron  evaluation of
 nucleotide ionization potentials in water, counterion enviroments:  pi
 polarization effecs on DNA alkylation by carcinogenic methylating agents. P. R.
 LeBreton
 11:45--134. Energy surfaces on the ethenyl radical. M. Krauss
 WEDNESDAYAFTERNOON
 Section A
 Semi-EmpiricalMethods:  Is There a Future?
 A. Holder, &litalPresiding&rital
 1:30--IntroductoryRemarks
 1:35--135. Calculating the electronic spectra of large molecular systems. M. C.
 Zerner
 2:05--136. NDDO semi-empirical approximation coupled with Green's function
 technique. D. Danovich
 2:35--137. Semi-empirical molecular orbital theory in carcinogenesis. G. P. Ford
 3:05--Break
 3:20--138. Solvation effects on organic structure and reactivity -
 semi-empirical calculations with the SMx solvation models. S. E. Barrows, C. C.
 Chambers, D. J. Giesen, C. J. Cramer, D. G. Truhlar
 3:50--139. The future of molecular modeling:  competitive with experiment? D. S.
 Dudis, A. T. Yeates
 4:20--140. Semi-empirical calculation of the electronic structure of proteins.
 J. J. P. Stewart
 Section B
 MolecularModeling Applications to Environmental Problems
 G. R. Pack, &litalPresiding&rital
 1:30--141. Structures and enthalpies of fluorohydrocarbons. W. C. Herndon
 2:00--142. Modeling the cytochrome P450 mediated metabolism of chlorinated
 volatile organic compounds. C. L. Waller, M. V. Evans, J. D. McKinney
 2:30--143. Computationally identified reactive intermediates of
 S-(2,2-dihalo-1,1-difluoroethyl)-L-cysteine conjugates. J-Y. Shim, A. M. Richard
 3:00--144. A model for predicting estrogenic activity. R. Purdy
 3:30--Break
 3:45--145. Ab initio model of slicylate adsorbed onto AL2O3 and illite clay. J.
 D. Kubicki, M. J. Itoh, S. E. Apitz
 4:15--146. Modeling biodegradation from multivariate statsitical tools. J.
 Devillers
 4:45--147. A knowledge rule based expert system for assessing carcinogenic
 potential of chemcials. Y-T. Woo, D. Y. Lai, J. C. Arcos, M. F. Argus
 THURSDAYMORNING
 Section A
 Semi-EmpiricalMethods:  Is There a Future?
 A. J. Holder, &litalPresiding&rital
 8:30--IntroductoryRemarks
 8:35--148. Use of semi-empirical methods to predict the pKa's of phenols and
 anilines:  structures, statistics and solvation. Y. C. Martin, J. Wu, J. F.
 Curley, K. H. Kim
 9:05--149. Semi-empirical calculations of O-H N-H and C-H hydrogen bonding
 interactions.  A comparison with high quality ab initio calculations. J. J.
 Dannenberg
 9:35--150. Theory and experiment in the study of intramolecular O-H''''Pi
 hydrogen bonding. E. F. Healy, J. D. Lewis
 10:05--151. Visualization techniques for locating transition states using
 semiempirical methods. G. D. Purvis III
 10:35--Break
 10:50--152. Recent numerical improvements in semi-empirical methods. D. A.
 Liotard
 11:20--153. Use of semi-emipirical quantum chemical molecualr descriptors in
 QSAR/QSPR. M. Karelson
 11:50--154. The use of semi-empirical QM methods in expert systems. G. Klopman
 Section B
 GeneralOral
 G. R. Famini, &litalOrganizer&rital
 D. Cronce, &litalPresiding&rital
 9:00--155. Studies on the P-N bond. W. E. White
 9:30--156. Variable Selection of topological indices for QSAR using genetic
 algorithms. S. J. Cho, W. Andrews, A. Tropsha
 10:00--157. A theoretical of CO and NO interaction with Cu sites in ZSM-5:
 Electronic structure and vibrational spectra. R. Ramprasad, K. C. Haas, W. F.
 Schneider, J. B. Adams
 10:30--158. The estimation/prediction of some properties of explosive's
 stability with the QSPR approach. S. Peshkova, M. Kumskov
 THURSDAYAFTERNOON
 Section A
 Semi-EmpiricalMethods:  Is There a Future?
 A. J. Holder, &litalPresiding&rital
 2:00--IntroductoryRemarks
 2:15--159. Computational enzymology:  chemically accurate models for molecular
 recognition and catalysis. P. A. Bash
 2:35--160. Electron correlation in small clusters:  full CI for model
 hamiltonians. A. E. Roos, J. A. Pople, M. A. Ratner
 2:55--161. The applicability of semi-empirical methods towards the calculations
 of non-linear optical properties. W. A. Parkinson
 3:15--162. Semi-empirical study of small water clusters:  low energy fused cubic
 structures for (H2O)n, n=8,12,16. P. L. M. Plummer
 3:35--Break
 3:50--163. AM1 studies of the reaction mechnaism for alkyl transfer from boron
 to zinc. D. A. Smith, C. W. Ulmer, S. Darling
 4:10--164. The ab initio basis of pi electron theory:  highly accurate pi
 hamiltonians for protonated schiff bases. C. H. Martin
 4:30--165. Semi-empirical vs. density functional or ab initio QM/MM methods. P.
 Lyne, M. Karplus
 Section B
 GeneralOral
 W. E. White, &litalPresiding&rital
 2:00--166. Small Angle XRay scattering from oriented single particle systems. B.
 P. Grady, B. C. McAlister
 2:30--167. Ammonium ion interactions in receptor modeling. P-O. Norrby, T.
 Liljefors
 3:00--168. About the aromaticity of dehydro[8]annulenes.  A theoretical study.
 R. Salcedo, L. E. Sansores