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COMP Programming

Spring 1998 National Meeting
Dallas, Texas

Sunday Morning

Activity Prediction and Database Searching

MOLSCAN: An integrated approach to pharmacophore hypothesis generation and 3-D database searching.
R.A. Kirby, C. Faerman, G. Yang, I. Abdullaev

Somatostatin receptor type-specific pharmacophore search in synthetic somatostatin analogs.
L. Golender, R. Rosenfeld

Application of partial-match 3-D searching in modeling drug receptor interactions.
T.W. Heritage, A. Nayeem

Significance of training set selection for

Multipharmacophore descriptors for 3-D similarity searching and design.
S.D. Pickett, D.E. Clark, R.A. Lewis

Bioactivity estimations based on relationships in CAS databases.
W. Fisanick, T.E. Bangert

Computational Reaction Mechanisms

Effect of metal ions on organic reactivity.
T. Clark

Polymerization of heterocyclic oxygen-expanding-monomers: Computational study.
J.D. Eick, A.J. Holder, D.A. White, C.D. Harris, C.C. Chappelow

Synthesis of cage lactam compounds: A semiempirical molecular orbital mechanistic investigation.
H.G. Kruger

Method of interactive search for multiple working hypotheses in mechanistic
studies of catalytic reactions.
A.V. Zeigarnik, R.E. Valdes-Perez

Sunday Afternoon

Activity Prediction and Database Searching

Integrated approach to searching a database for ligands for an active site.
A. Shah, C.M. Venkatachalam, M. Waldman

High-throughput virtual chemistry.
W.P. Walters, M.T. Stahl, P.S. Charifson, M.A. Murko

Discovery and lead refinement using ChemSpace.
R.D. Cramer, D.E. Patterson, P. Hecht

3-D search of implicitly represented combinatorial libraries.
J.A. Mount, P. Beroza, R. Feinstein, J. Greene, V. Matov, A. Smellie

Maximizing the usefulness of the data available in the Beilstein database with CrossFire.
S.E. Carino

Intelligent database mining techniques.
V.S. Lobanov, D.K. Agrafiotis

Database searching using recursive partitioning tree-based model.
S.J. Cho, S. Banerjee, C.F. Shen, M.A. Hermsmeier

Computational Reaction Mechanisms

Radical-controlled enzymatic reaction mechanisms studied by DFT.
L.A. Eriksson

Diels-Alder reactions of seleno-aldehydes.
S. Jiang, S.M. Bachrach

Low-barrier hydrogen-bond-facilitated enzyme mechanism: A theoretical perspective.
M.A. McAllister, G.A. Kumar, C.J. Smallwood, Y. Pan

QSAR and Related Topics

QSAR, experimental design, and the surprising importance of the scientific method.
D. Rogers

Data mining with neural networks for the prediction and understanding of molecular properties.
M. Embrechts, C. Breneman

Artificial intelligence-directed iterative clustering for lead discovery in high-throughput screening (HTS) data.
J.W. Elling, S.I. Hruska

Novel nonlinear QSAR method based on K-nearest neighbor principle and variable selection.
A. Tropsha, W. Zheng

Component selection and error analysis in principal components regression.
D.E. Platt

Monday Morning

Computational Reaction Mechanisms

Organic intervalence compounds: Optical and thermal electron-transfer rate constants.
S.F. Nelsen, R.F. Ismagilov

Electrophilic vs. oxidative aromatic substitutions in the nitration andnitrosation of benzene and toluene.
R.A. Wheeler, S. Skokov

What happens to alkene radical cations in aqueous solution?
H. Zipse, M. Mohr, D. Marx, M. Parrinello

Theoretical and experimental investigation on the effect of the distance on close-range intramolecular electron transfer in radical anions.
J.S. Duca, A.B. Pierini

QSAR and Related Topics

EVA QSAR: Development of models with enhanced predictivity using a genetic algorithm.
D.B. Turner, P. Willett, A.M. Ferguson, T.W. Heritage

HQSAR: Predicting biological activity using molecular holograms.
T. Hurst, T.W. Heritage, R.D. Clark

Application of molecular diversity tools in QSAR.
E.A. Jamois

Solvent effects on C=O stretching frequencies of 1-substituted 2-pyrrolidinones and related compounds.
G.R. Famini, J.B.F.N. Engberts, A. Perjessy, L.Y. Wilson

Structure-activity relationships for aromatic amine isomers.
N.W. Winter, M.A. Lee

QSAR study of antibacterial effect against Staphylococcus aureus.
O. Geban, S. Ozden, H. Ertepinar, M. Yurtsever

Transition-State Modeling for Catalysis

Simulations of phosphoryl transfer by protein phosphatases.
J. Åqvist, T. Hansson, K. Kolmodin, J. Danielsson

Simulation analysis of the energy profile and transition states for the reaction in malate dehydrogenase.
P.A. Bash, M.A. Cunningham

Transition states for N-acetyl neuraminic acid glycosyltransfer.
B. Horenstein

Mechanism of glycosylase reactions.
M. Krauss, R. Osman, R. Nirmala

Transition-state concept in condensed phases and QM/MM studies of activated processes.
K.M. Merz Jr.

Modeling transition states and intermediates in enzyme reactions.
A.J. Mulholland, W.G. Richards

Enzymes, abzymes, chemzymes: Theozymes?
H. Zipse, L-H. Wang

Monday Afternoon

Computational Reaction Mechanisms

Applications of semiempirical theoretical methods to problems in mechanistic enzymology.
N.G.J. Richards, G.C. Marshall

polarizability effects on DNA alkylation by carcinogenic methylating agents.
P.L. LeBreton, N.S. Kim

QM/MM analysis of the reaction mechanism in -lactamase.
M.A. Cunningham, M.W. Makinen, P.A. Bash

Quantum mechanical study of the enolization of ribulose-bisphosphate by Rubisco: A unique role for a carbamate.
W.A. King, J.E. Gready, T.J. Andrews

QSAR and Related Topics

Use of electron density-derived TAE molecular descriptors in QSAR and QSPR.
C. Breneman, M. Martinov, C. Whitehead

Adaptive surface-patch representation with uniform distribution properties: Preliminary results on surface matching and docking.
I. Rigoutsos, M. Pitman

Calculation of octanol-water partition coefficients using the GB-SA solvation model.
C.H. Reynolds, S.A. Best, L.C. VanZant, K.M. Merz Jr.

Comparative studies of 3-D (COMFA) and 2-D QSAR methods.
W. Zheng, G.S. Ethiraj, S.J. Cho, A. Tropsha

Making 3-D QSAR both simple and robust.
R.D. Clark, T.W. Heritage, M. Cline

Transition-State Modeling for Catalysis

Isotope effects on ATCase-catalyzed reaction.
P. Paneth, J. Pawlak, M.H. O'Leary

Enzymatic transition state structures constrained by experimental kinetic isotope effect measurements.
V.L. Schramm, P.J. Berti

Elucidating the origin of transition state stabilization in enzymatic reactions.
A. Warshel

Transition states in transition-metal containing systems.
M. Blomberg

Finding transition states in the framework of large-scale ab initio calculations.
E. Sandre, I. Stich, M.C. Payne

Transition states for oxidative addition to late transition metal complexes.
K. Krogh-Jespersen, A.S. Goldman

Monday Evening

Sci-Mix

First computational confirmation of a donor-acceptor intermediate and transition state in the Diels-Alder reaction of anthracene with tetracyanoethylene (TCNE).
K.E. Wise, R.A. Wheeler

Syn and anti aryl nitrenium ions.
G.P. Ford, P.S. Herman, J.W. Thompson

Application of the correlation consistent basis sets to third-row dimers.
A.K. Wilson, K.A. Peterson, T.H. Dunning Jr.

Computational studies of the thermochemistry of I-O-F-C species.
P. Marshall, A. Misra

Relationship between geometry and strength in model low-barrier hydrogen bond systems: Ab initio and DFT studies.
C.J. Smallwood, M.A. McAllister

Energy necessary for hopping-conduction of holes in SiO2 determined accurately by molecular orbital calculation.
Y. Takemura, J. Ushio, T. Maruizumi, M. Miyao

Energy transfer in ions and atoms scattering off a self-assembled monolayer.
S.B.M. Bosio, W.L. Hase

Development of intelligent trial wavefunctions for transition-metal containing molecules.
J.K. Perry, G. Vacek, J-M. Langlois

PM3 modeling of transition metal complexes: Preliminary results.
J. Deng, T.R. Cundari

Conformational analysis of platinum antitumor drugs.
W. Fu, T.R. Cundari

Theoretical study of intramolecular hydrogen transfer by cationic iridium complexes via oxidation-reduction and -bond metathesis pathways.
S. Niu, M.B. Hall

On the nature of the long-lived transient in the photo-decarbonylation of Mn(CO)5C(O)CH3: The energetic consequences of agostic and dihapto stabilization in Mn(CO)5(COCH3).
A. Derecskei-Kovacs, D.S. Marynick

Modeling the active site in methane monooxygenase: A theoretical study.
L.M. Thomson, M.B. Hall

Solvation molecular dynamics studies of unfolding near the native fold of calmodulin.
C.F. Lopez, J.D. Evanseck

Role of active-site water molecules in the mechanism of human carbonic anhydrase II.
S. Toba, K.M. Merz Jr.

Quantum mechanical study of polarization effects on enzyme-substrate interactions.
D.S. Marynick, J.H. Wu

Quantum mechanical estimation of PKa's of weak organic bases.
D.L. Cheney, J.S. Mason, J-M. Langlois, M.N. Ringnalda

Solvent polarization and dynamics in hybrid QM/MM methods.
R.A. Bryce, I.H. Hillier, R. Buesnel, N.A. Burton

Identification of the pharmacophore and antipharmacophore in rice blast activity.
I.B. Bersuker, S. Bahceci, J.E. Boggs, R.S. Pearlman

Computer-aided design of experiments for mixtures: As easy as making pound cake.
M.J. Anderson, P.J. Whitcomb

How well can we predict properties of cyclic thioaminyl radicals?
P. Kaszynski

Ultimate control: Accessing and controlling instrumentation behind the network
firewall.
M.C. Johnson, D.L. Sweetin, R. Crandell

Computing transition state structures and estimation of reaction barriers with complete basis set ab initio methods.
B.S. Jursic

Tuesday Morning

Award Symposium Honoring William L. Jorgenson

Pericyclic reactions: Computational investigations of rates, mechanisms, and catalysis in chemical and biological systems.
K. Houk

Accuracy of molecular modeling force fields: Insights and new developments from ab initio quantum chemical calculations.
R.A. Friesner

Challenges in computational chemistry.
P. Kollman

Award Address (ACS Award for Computers in Chemical & Pharmaceutical Research, sponsored by IBM North America, Scientific & Technical Systems & Solutions). Computer simulations from liquid water to drug development.
W.L. Jorgensen

Transition-State Modeling for Catalysis

Kinetic theory and transition-state simulation of dynamics in molecular sieve catalysts.
S.M. Auerbach, C. Saravanan, F. Jousse

Modeling of transition states in condensed phase reactivity studies.
I.H. Hillier, N.A. Burton

Methane activation in heterogenous active sites.
A. Miyamoto, E. Broclawik, A. Endou, R. Yamauchi, T. Kanougi, W. Piskorz, M. Kubo

Modeling transition states for selective catalytic hydrogenation paths of transition metal surfaces.
M. Neurock, P.S. Venkataraman

First principle study of the activation of methane on defects of heteropolyanion structure: A simple way to model oxide surfaces.
J-F. Paul, M. Fournier

Acidic catalysis by zeolytes: Ab initio modeling of transition structures inside the cavities.
J. Sauer, F. Haase

Dissociation and reaction of N2, NO, and CO on transition metal surfaces.
J.K. Nørskov, M. Mavrikakis, J.J. Mortensen, B. Hammer

Tuesday Afternoon

Diverse Perspectives in Chemical Diversity

Mathematics of high-dimensional spaces.
D. Rogers

Similarity and diversity methods for drug design: Use of ligand-based properties and of properties such as potential pharmacophores determined from both ligands and protein targets.
J.S. Mason, D.L. Cheney, I. Morize, P. Menard, S. Bauerschmidt

Chemistry space metrics in diversity analysis, library design, and compound selection.
P. Menard, J.S. Mason, I. Morize, S. Bauerschmidt

Novel metrics for the optimization of molecular diversity of combinatorial libraries.
M. Waldman, M. Hassan

Evaluation and use of BCUT descriptors in QSAR and QSPR studies.
D.T. Stanton

Quantitative assessment of molecular descriptors.
E.M. Duffy, P.J. Kowalczyk

Libraries analysis in high-dimensional chemistry space (fingerprint space).
A.P. Calvet, C. Humblet

Transition-State Modeling for Catalysis

Density functional theory studies of the mechanism of th

Theoretical studies of ethyl to ethylene conversion on nickel and platinum.
J.L. Whitten, H. Yang

Adsorption of water molecule on V2O5(010) surface: Cluster DFT studies.
M. Witko, R. Tokarz, K. Hermann

Transition states in zeolite catalysis. R.A. vanSanten

Electrostatic stabilization of transition states by various catalysts.
G. Náray-Szabó

Molecular simulation of the reaction mechanism between methanol and tert-butanol for the synthesis of methyl-tert-butyl-ether (MTBE) over zeolitic catalysts.
G.D. Yadav

Transition states for homogeneous and heterogeneous catalysis, including stereoselective polymerizations and for metathesis.
W.A. Goddard III, C. Brandow, C. Kankel, J. Sefcik, F. Faglioni, Y. Wang, J. Kua, R. Muller

Tuesday Evening

Poster Session/Social Hour

First computational confirmation of a donor-acceptor intermediate and transition state in the Diels-Alder reaction of anthracene with tetracyanoethylene (TCNE).
K.E. Wise, R.A. Wheeler

Syn and anti aryl nitrenium ions.
G.P. Ford, P.S. Herman, J.W. Thompson

Substituent effects on singlet-triplet splittings in aromatic nitrenium ions.
K.R. Brown, C.J. Cramer

Structure and properties of low-energy isomers of nitric oxide dimer.
D.H. Magers, H. Qiong, J. Leszczynski

Reactions of bis, tetra, and hexaketenes: A potential route to C6. Ab initio and DFT studies.
M.A. McAllister, X. Hao

Theoretical investigations of the stability and ring strain of oxaziridene.
D.H. Magers, L. Turner, L. Lewis

Transition state structures of ADP-ribosyltransferases from structure interpolation analysis of experimental kinetic isotope effects.
P.J. Berti, V.L. Schramm

Transition states for 1,2 elimination of HF from fluoropropanes.
J.M. Martell, B.E. Holmes

Computational study of the isomerization process in a nido-carborane.
J.A. Maguire, J.L.C. Thomas, N.S. Hosmane

Application of the correlation consistent basis sets to third-row dimers.
A.K. Wilson, K.A. Peterson, T.H. Dunning Jr.

Density functional theory calculations for studying the singlet oxygen + organic sulfide potential surface.
M.A. McAllister, C. Shangguan

Searches on the potential energy surface of NCH2, NSiH2, NGeH2, PCH2, PSiH2, and PGeH2 and their corresponding cations.
D.H. Magers, J. Leszczynski, S.M. Garner, T. Darby

Paper 95: Computational studies of the thermochemistry of I-O-F-C species.
P. Marshall, A. Misra

Microsolvation and cavity polarity effects on model low-barrier hydrogen bond systems: Ab initio and DFT studies.
Y. Pan, M.A. McAllister

Relationship between geometry and strength in model low-barrier hydrogen bond systems: Ab initio and DFT studies.
C.J. Smallwood, M.A. McAllister

Substituent effects of the strength, geometry, and NMR chemical shifts of low-barrier hydrogen bonds: Ab initio and DFT investigations.
G.A. Kumar, M.A. McAllister

Energy necessary for hopping-conduction of holes in SiO2 determined accurately by molecular orbital calculation.
Y. Takemura, J. Ushio, T. Maruizumi, M. Miyao

Quantum chemical studies of methanol adsorption on molybdenum oxide.
N. Srinivasan, R. Miranda, S. Ramani

Electronic structure and reactions involving Cu-pairs in zeolite catalysts.
B.R. Goodman, W.F. Schneider, K.C. Hass, J.B. Adams

Cu-exchanged zeolite catalysts for nitric oxide reduction.
D. Sengupta, W.F. Schneider, K.C. Hass, J.B. Adams

Energy transfer in ions and atoms scattering off a self-assembled monolayer.
S.B.M. Bosio, W.L. Hase

Hydrogen reactions at E' defects in a-SiO2.
H.A. Kurtz

Taking SCF from one basis set to another.
J. Kong, B.G. Johnson, T. Adams

Development of intelligent trial wavefunctions for transition-metal containing molecules.
J.K. Perry, G. Vacek, J-M. Langlois

Reduced variational space analysis of methane adducts.
T.R. Klinckman, T.R. Cundari

Nonlinear optical properties for transition metal-chalcogenidos.
T.R. Cundari, T. Zhou, H.A. Kurtz

Computational studies of methane activation by mercury complexes.
A. Yoshikawa, T.R. Cundari

PM3 modeling of transition metal complexes: Preliminary results.
J. Deng, T.R. Cundari

Efficient modeling of organometallic and coordination complexes of gadolinium.
L.C. Saunders, T.R. Cundari

Semiempirical modeling of chromium complexes.
T.R. Cundari, M.V. Cocke

Conformational preferences in C2X4-bridged bimetallic transition-metal complexes.
L.W. Mire, D.S. Marynick

Density functional study of electron structure and chemical behavior in doubly acetylide-bridged binuclear group 4 metallocene complexes.
M.B. Hall, S. Niu, A. Derecskei-Kovacs

Conformational analysis of platinum antitumor drugs.
W. Fu, T.R. Cundari

Theoretical study of intramolecular hydrogen transfer by cationic iridium complexes via oxidation-reduction and -bond metathesis pathways.
S. Niu, M.B. Hall

Computational study of phosphine cyclometallation.
T.R. Cundari, M.T. Benson

Ab initio and DFT studies of bond energies and modes of bonding in Cr(CO)5-L complexes.
M.A. McAllister, W. Xin

On the nature of the long-lived transient in the photo-decarbonylation of Mn(CO)5C(O)CH3: The energetic consequences of agostic and dihapto stabilization in Mn(CO)5(COCH3).
A. Derecskei-Kovacs, D.S. Marynick

Modeling the active site in methane monooxygenase: A theoretical study.
L.M. Thomson, M.B. Hall

Solvation molecular dynamics studies of unfolding near the native fold of calmodulin.
C.F. Lopez, J.D. Evanseck

Role of active-site water molecules in the mechanism of human carbonic anhydrase II.
S. Toba, K.M. Merz Jr.

Quantum mechanically derived electrostatic potentials of the S4 binding pockets of trypsin-like serine proteases: Exploring the potential for the S4-cation interaction.
D.L. Cheney, J.S. Mason

Quantum mechanical study of interactions between metal binding sites in zinc finger protein and disulfide compounds.
M. Cao, I.A. Topol, S.K. Burt, J.W. Erickson

Quantum mechanical study of polarization effects on enzyme-substrate interactions.
D.S. Marynick, J.H. Wu

Conformational study of the KNI-272 in solution.
L. David, R. Luo, M. Head, M.K. Gilson

Accurate determination of pKa values by ab initio methods.
J.K. Perry, J. Klicic, M.N. Ringnalda

Quantum mechanical estimation of PKa's of weak organic bases.
D.L. Cheney, J.S. Mason, J-M. Langlois, M.N. Ringnalda

Ab initio DFT study of the gas-phase proton affinity of glutamic acid.
W. Sun, D.S. Marynick, G.R. Kinsel

Solvent polarization and dynamics in hybrid QM/MM methods.
R.A. Bryce, I.H. Hillier, R. Buesnel, N.A. Burton

Conformational analysis of the neurotransmitter acetylcholine.
J.J. Urban, C.W. Cronin

Proposed electron-transfer pathway in ferritin: A molecular modeling study.
S.S. Zimmerman, C.H. Lee

Molecular dynamics docking and relative binding affinity comparison of potential neuraminidase.
A.L. Parrill, P.S. Ramamoorthy, J. Gervay

Cofactor effects on the thermal stability of moderately thermophilic GADPH.
P.E. Provenzano, J.D. Evanseck

Computer modeling studies of tetraaza[14]annulenes.
P.M. Branton, B.J. Howlin, D.C. Povey

Theoretical study of supramolecular complexes involving cyclobis(paraquat-p-phenylene) derivative and substituted aromatic guests.
J.D. Evanseck, F. Gonzalez, P. Davidov

Molecular mechanics (MM3) studies of the transannular amine-ketone (N -> C=O) interactions.
S.C. Kulkarni, N.L. Allinger

Antigen-antibody recognition: Molecular dynamics simulations and multivariate analysis.
J.D. Evanseck, L.S.D. Kesavan

Identification of the pharmacophore and antipharmacophore in rice blast activity.
I.B. Bersuker, S. Bahceci, J.E. Boggs, R.S. Pearlman

Recent advances in pharmacophore-based similarity in structure-based drug design.
D.L. Cheney, J.S. Mason

Substituent effects on the structure and reactivity of bisketenes: A theoretical exploration.
M.A. McAllister, P. Palmer

Predicting antimalarial potency of 8-aminoquinolines using molecular electronic properties.
J.M. Karle, M.L. Fishman, A.K. Bhattacharjee

Computer-aided design of experiments for mixtures: As easy as making pound cake.
M.J. Anderson, P.J. Whitcomb

Computational QSAR on chemopreventive dithiothiones.
P.S. Magee

How well can we predict properties of cyclic thioaminyl radicals?
P. Kaszynski

Property prediction of nontoxic icing inhibitors.
S. Trohalaki, R. Pachter

Ultimate control: Accessing and controlling instrumentation behind the network firewall.
M.C. Johnson, D.L. Sweetin, R. Crandell

High level of ab initio and DFT study of the water-methanol dimer.
B.S. Jursic

Computational study of molecular complexes between aluminum cation and nitrogen molecules with high-level ab initio and DFT methods.
B.S. Jursic

Molecular mechanic computational study of cyclodextrin-binding complexes with adamantane derivatives of amino acids.
B.S. Jursic

Quadratic complete basis set computational study of monoligand phosphorus cation cluster with the first and second element hydrides.
B.S. Jursic

Calculation of ionization energies of alkyl radicals by hybrid DFT methods.
B.S. Jursic

Electron affinity for BO, B, and O computed with Gaussian, complete basis set, and DFT methods.
B.S. Jursic

DFT and complete basis set computational study of SO2 isomers.
B.S. Jursic

Complete basis set and hybrid DFT resolution of silicon dicarbide structural and energetic properties.
B.S. Jursic

Hybrid DFT and quadratic complete basis set ab initio computational studies of interstellar silicon-nitrogen molecular species.
B.S. Jursic

Computational study of bond dissociation energies, ionization potentials, and heat of formation for NH and NH+.
B.S. Jursic

Computing transition state structures and estimation of reaction barriers with complete basis set ab initio methods.
B.S. Jursic

Computational study of the importance of reactants reorganization on the reaction barrier: An example of cycloaddition reaction with protonated heterocycles.
B.S. Jursic

Computational verification of Hammond's postulate in the transition state theory.
B.S. Jursic

Determination of aromaticity for reactants as well as for transition state structures through computed frontier molecular orbital energy gap.
B.S. Jursic

Finding, optimizing, and verifying of transition state structures with semiempirical and ab initio computational methods.
B.S. Jursic

1,3,4-Oxadiazoles as dienes in Diels-Alder reactions studied with AM1 semiempirical and hybrid DFT methods.
B.S. Jursic

High-level ab initio and DFT study of bond selectivity dissociation of CH3SH and CH3CH2SH radical cations.
B.S. Jursic

Paper 164: High-level ab initio and DFT computational study of structural and electronic properties of tetrafluorohydrazine rotamers.
B.S. Jursic

Wednesday Morning

Diverse Perspectives in Chemical Diversity

Comparing diversity selection methods against random selection.
T. Hurst

Application of nearest-neighbor and cluster analysis in pharmaceutical lead discovery.
C.N. Parker, D.T. Stanton, T. Morris, S. Roychoudhury

Simulated annealing guided evaluation (SAGE) of chemical diversity.
A. Tropsha, W. Zheng, S.J. Cho, C.L. Waller

Diversity and representativity in (biased) databases.
D.M. Bayada

Balancing representativeness against diversity.
R.D. Clark, R.J. Jilek

Transition-State Modeling for Catalysis

In search of new hydroamination catalysts.
P.E. Blöchl, H.M. Senn, A. Togni

Transition states for proton transfer reactions in late transition metal chemistry and catalysis.
A. Dedieu, F. Hutschka, A. Milet

Molecular mechanics as a predictive tool in asymmetric catalysis.
P-O. Norrby

Theoretical study of the mechanism and stereochemistry of molybdenum alkylidene-mediated ring-opening metathesis polymerization.
Y-D. Wu, Z-H. Peng

Ab initio investigations of transition-metal catalyzed reactions which are important for homogeneous catalysis.
G.G. Frenking, S. Dapprich, R. Stegmann, U. Pidun

Transition state modeling of asymmetric epoxidation catalysts.
K. Houk

Ethylene polymerization by zirconocene catalysis.
D.E. Lauffer, P.K. Das, D.R. Fahey, G.D. Hawkins, J. Li, T. Zhu, C.J. Cramer, D.G. Truhlar, D.G. Musaev, M.C. Holthausen, R.D.J. Froese, K. Mogi, K. Morokuma

Wednesday Afternoon

Computational Chemistry of Phosphorus

Computational problems in phosphorus chemistry.
R.R. Holmes

Conformational stability of CH3CH2P(Z)F2 (Z = O, S, BH3) from temperature-dependent FTIR spectra of xenon solutions.
J.R. Durig, J.B. RobbII, T.K. Gounev

Computational studies of modified nucleic acids containing formacetal and thioformacetal linkages.
J.M. Veal

Molecular modeling of the tributylphosphate solvate of europium within the hectorite clay interlayer.
C.J. Hartzell, R.T. Cygan, K.L. Nagy

Parameters for a fluoromethylphosphonate diester, a model pentacoordinate transient.
A. Bencsura, I.M. Kovach

Probing the active site of serine hydrolase enzymes by molecular dynamics of their phosphonate ester adducts.
I.M. Kovach, A. Bencsura, I.J. Enyedy

Mechanical aspects of the phosphotriesterase activity of butyrylcholinesterase G117H mutant.
P.L. Fortier, C. Albaret, P. Masson, O.Lockridge, C. Broomfield

Diverse Perspectives in Chemical Diversity

Computer-aided design and diversity analysis of large combinatorial libraries.
D. Schnur

Designing maximally informative libraries.
D. Barnum, J. Greene, S. Tieg

Molecular diversity assessment and information theory.
S-K. Lin

Bridging the gap between diversity and QSAR.
D.K. Agrafiotis, V.S. Lobanov

Biological diversity and library design via affinity fingerprinting.
S.L. Dixon, H. Villar

Design of libraries to explore receptor sites.
K. Davies

Transition-State Modeling for Catalysis

Catalysis of the hydrosilation and bis-silylation reactions.
M.S. Gordon, B.M. Bode, F. Raaii

Transition states in transition-metal mediated reactions.
M.B. Hall

Performance of density functionals for transition states.
D.R. Salahub, S. Chretien, A. Milet, E. Proynov

Resurrection of catalysts left to die by the experimentalists: The design of living catalysts by DFT.
T. Ziegler, L. Deng, P. Margl, T.K. Woo

Solvent as catalysts: Computational studies of organic reactions in solution.
W.L. Jorgensen

Studies of the mechanisms of transition-metal catalyzed nitrogen fixation, as well as alkene and alkyne boration reactions.
D.G. Musaev, Q. Cui, K. Morokuma

Thursday Morning

Computational Chemistry of Phosphorus

Quantum chemical exploration of the Horner-Wadsworth-Emmons reaction.
P. Brandt, P-O. Norrby, T. Rein

Phosphate-ester hydrolysis and the ribonuclease catalytic mechanism: A computation study using ab initio effective fragment potentials.
B.D. Wladkowski, M. Krauss, W.J. Stevens

Reaction pathways for organophosphorous compounds: An ab initio study.
J.B. Wright, W.E. White

Computational characterization o pathways for degradation of phosphorus-containing nerve agents.
E.V. Patterson, C.J. Cramer, M. Lim

Semiempirical and density functional computational study of nucleophilic reaction with organophosphorus compounds.
B.S. Jursic

Atmospheric reactions of the nerve agent Sarin (GB): GB + ·OH -> GB· + H2O.
S.W. Bunte, S.V. Pai, C.F. Chabalowski, B.M.Rice

Unusual stereochemistry of Diels-Alder cycloaddition of dimethyl 1-chloromethylvinylphosphonate.
P. Paneth, H. Krawczyk, R. Bodalski

General Session

Semiclassical calculations of tunneling in aziridine.
C.F. Chabalowski, A.K. Wilson, Y. Guo, D.L. Thompson

Monte Carlo simulation of the hydrostatic compression of RDX and -HMX.
T.D. Sewell

Computational study of reaction pathways for II-VI precursors.
W. Fu, T.R. Cundari

Neural network applications in inorganic chemistry.
T.R. Cundari, E.W. Moody

Ligand and substitution effects in methane activation by mercury(II) complexes.
A. Yoshikawa, T.R. Cundari, L.A. Snyder

Mechanisms of ethyl branching in metallocene-catalyzed ethylene polymerization.
P.K. Das, D.E. Lauffer, D.R. Fahey, S.J. Palackal, M.B. Welch

Concentration dependence of butene diffusion in silicalite-2.
F. Jousse, S.M. Auerbach, D.P. Vercauteren

Electronic structure of La(1.85)Sr(0.15)CuO(4).
J.K. Perry, J. Tahir-Kheli

Molecular modeling study of Me2+(8-hydroxy-quinolinate)2 complexes using ZINDO.
D.V. Nicolau, T. Taguchi, S. Yoshikawa

Thursday Afternoon

Computational Chemistry of Phosphorus

Phosphonitrilic compounds: Structures, conformations, and force field.
H. Sun, P. Ren, J.R. Fried

SAM1 semiempirical parameters for phosphorus.
A.J. Holder, J. Morrill, M. Dewar, C. Jie

Density functional thermochemistry of phosphorus-containing compounds.
S.A. Kafafi

Need for computational chemistry inputs toward the understanding of the incineration of organic-phosphorus compounds.
W. Tsang

Phosphorus chemistry: Issues and opportunities.
W.E. White

General Session

Quantum bioinorganic chemistry: Modeling the active-site structure and mechanism of xanthine oxidase.
R.J. Deeth, M.R. Bray

Enzyme-inhibitor interactions in matrix metalloproteinases: Structural and energetic studies.
K.V. Damodaran, S. Toba, K.M. Merz Jr.

Molecular dynamics study of ligand binding to acetylcholinesterase.
I.J. Enyedy, I.M. Kovach

Computer simulation to determine the structural and physical properties of a synthetic 4--helix bundle.
A.B. Woska, B.R. Gibney, P.L. Dutton, M.L. Klein

Formation and stability of the LS3 synthetic ion channel.
Q. Zhong, P.B. Moore, M.L. Klein, D.M. Newns

Salt-bridges and pKas: Mining minima with the generalized Born electrostatics model.
R. Luo, M. Head, J. Moult, M.K. Gilson

Efficient formalism for the boundary element method.
P. Yip, A. Helman, W.S. Young

Multiple time-step algorithm for biomolecular systems.
A. Cheng, K.M. Merz Jr.




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