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.