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COMP Programming

Fall 1998 National Meeting
Boston, MA

Sunday Morning

Computational Chemistry in the Classroom

A graduate level molecular-modeling course: The University of Cincinnati experience.
J.L. Nauss, B. Barnett

Using computers for doing and learning chemistry.
T.J. Zielinski, M.L. Swift

Use of semiempirical computation as an adjunct to experimental thermochemical measurement.
K.P. Gable, C. Pastorek

Brief introduction to molecular modeling in the junior physical chemistry lab using ALCHEMY 2000.
J.D. Augspurger

Computer algebra-systems in the classroom: from solving problems to programming solutions.
M.V. Scalete, A. McCubbin, J. Fox, R. Quinn

DeNovo Design

Combining structure-based drug design with combinatorial chemistry.
D.C. Roe, E.K. Kick, G. Skillman, G-C. Liu, I.D. Kuntz, J.A. Ellman

Virtual high-throughput screening using a genetic algorithm.
G.P. Brady, P. Stouten

Knowledge-based approaches to the identification of protein-ligand binding modes.
R. Taylor, J.C. Cole, M. Kessler, M.L. Verdonk

De novo design of synthetically accessible ligands.
P. Johnson, Z. Zsoldos, J. Baber, A. Clark

High throughput computational chemistry.
M.T. Stahl, W.P. Walters, M.A. Murcko, P.S. Charifson

De novo design of potent nonpeptide thrombin inhibitors.
H-J. Böhm, D.W. Banner, L. Weber

Modeling NMR Chemical Shifts

Recent advances in nuclear magnetic-shielding theory and computational methods.
C.J. Jameson

Chemical shift and parity nonconservation.
J-B. Robert

Effects of a static electric field on molecular magnetic properties: An approach using continuous transformation of origin of current density.
P. Lazzeretti, R. Zanasi

Relativistic effects on nuclear-magnetic shieldings.
H. Fukui, T. Baba

NMR chemical shifts in heavy-element compounds.
P. Pyykkö

Sunday Afternoon

Computational Chemistry in the Classroom

Chemistry visualization using Java applets and HTML.
S.E. Walden, C.N. Estrada, T. Horie, M. Molinaro

Computer-based learning "structural chemistry" on the World Wide Web.
H. Bögel, J. Dettmann

Integration of computational chemistry, molecular modeling, and visualization in the undergraduate curriculum.
L.W. Fine, J.B. Ealy, A. Rossi

Molecular modeling lectures over the Internet.
J.D. Madura, L. Laaksonen, J. Ayling

Integration of desktop visualization and communications in undergraduate chemistry curriculum.
J. Wintersteen

DeNovo Design

Fast docking of continuously flexible substrates into protein-active sites.
R.A. Abagyan, M.M. Totrov

New approach to molecular docking.
C.A. Baxter, C.W. Murray, D.E. Clark, D.R. Westhead, M.D. Eldridge

Computational strategy to design drug-specific herpes simplex virus type I thymidine kinases for gene therapies.
T.A. Hinds, R.R. Drake, B.K. Hurlburt, C.M. Compadre

Predictive model for HIV protease inhibitors.
R. Ragno, R. Head, G.R. Marshall

Combinatorial computational ligand design.
D. Joseph-McCarthy, J.M. Hogle, M. Karplus

Determinants of ligand binding to cAMP-dependent protein kinase. P.H. Hunenberger, V. Helms, S.S. Taylor,
J.A. McCammon

Solvation effects on protein folding, binding, and design: Exploring the electrostatic balance.
B. Tidor

Ligand-protein binding energy landscapes in drug design.
P.A. Rejto, D. Bouzida, G.M. Verkhivker

Modeling NMR Chemical Shifts

Extreme fast calculation of 13C chemical shifts using the bond polarization theory.
U. Sternberg, W. Priess

New proton NMR shielding model for alkenes.
N.H. Martin, N.W. Allen III, S.T. Ingrassia, E.K. Minga

Decomposition of the chemical-shielding tensor: Molecular origin of the asymmetry, anisotropy, and orientation.
J. Herzfeld, E. Furman, V. Benderskiy

Developments in NMR chemical shift prediction and utilization of user databases to improve possibilities for structure elucidation.
A.J. Williams, V. Shilay, D. Mityushev

Strategies for parallel computation of NMR shieldings: Applications to peptides and other large molecules.
P. Pulay

New methodology for calculating NMR chemical shifts in crystals.
T.N. Truong, J. Vollmer, V. Puchin, J.C. Facelli

Nuclear shielding surfaces for the water molecule: Prediction and analysis of oxygen and proton shielding in water isotopomers.
W.T. Raynes

Monday Morning

Modeling NMR Chemical Shifts

Experimental and quantum chemical investigations of protein structure.
E. Oldfield

Solid-state 59Co NMR investigations of bioinorganic complexes.
L. Frydman, A. Medek, V. Frydman

Chemical shift anisotropies in proteins and nucleic acids.
D.A. Case

Nitrogen-15 chemical shift tensors in nitrogen heterocycles important in nucleic acid bases.
D.M. Grant, J.C. Facelli, J.Z. Hu, D.W. Alderman, R.J. Pugmire

Conformational analysis of the chromophores of rhodopsin and bacteriorhodopsin based on ab initio shielding calculation.
M. Sakurai, N. Asakawa, H. Houjou, M. Wada, Y. Inoue

Molecular Mechanics, Parameters, and Parameterization

Developments in the CHARMM all-atom empirical energy function for biological molecules.
A.D. MacKerell Jr.

Development of the OPLS-AA force field for organic and biomolecular systems.
W.L. Jorgensen, J. Tirado-Rives

Systematic quantum mechanical derivation of force field parameters for a range of molecular functional groups.
C.S. Ewig, X. Ni

Molecular mechanics (MM3) calculations on some oxygen-containing phosphorous (coordination IV) compounds.
J.P. Bowen, E.L. Stewart, N. Nevins, N.L. Allinger

Monday Afternoon

Modeling NMR Chemical Shifts

Effects of hydrogen bonding and electrostatic interactions on chemical shift tensors.
A.E. McDermott, Y. Weil, A. Peshkovsky, X-J. Song

NMR chemical shift: Local geometry effects.
A.C. deDios, A.E. Walling

Chemical shift tensors: Probes of the geometric and electronic structure.
U. Fleischer

Observed NMR chemical shifts and the structures of [10] annulene: A treacherous case.
H.F. Schaefer III

Carbon-13 chemical shift tensor calculations in pharmaceuticals and natural products.
D.M. Grant, J.K. Harper, G. McGeorge, J.C. Facelli, D.W. Alderman

Effect of electron correlation on the fluorine-19 chemical shifts in fluorobenzenes.
G.A. Webb, P.B. Karadakov, J.A. England

13C chemical-shift tensor investigation of polycyclic aromatic hydrocarbon single crystals.
R.J. Iuliucci, D.M. Grant, J.C. Facelli

Molecular Mechanics, Parameters, and Parameterization

Recent developments in force field methods based on valence bond theory.
C.R. Landis, T.K. Firman

A "points-on-a-sphere" approach to model metal-ligand interactions with an extended MM3 model.
B.P. Hay

Dynamic charge equilibration force field (D-QEqFF) with applications to phase transitions, surface chemistry, and other properties of inorganic systems.
W.A. Goddard III, E. Demiralp, T. Cagin, S. Hwang, Y.H. Jang, J. Sefcik

Molecular modelling for transition-metal complexes: Jahn-Teller effects, spin states, and beyond.
R.J. Deeth

Tuesday Morning

Modeling NMR Chemical Shifts

Modeling chemical shifts in polymers and amorphous matter.
I. Ando, H. Kurosu, M. Uchida, T. Yamanobe

Ab initio shielding calculations of intermediates in the formation of bone: A comparison of theory and experiment.
P.D. Ellis, A.S. Lipton, R.A. Wind, R. Wuthier

Ab initio MO development of NMR chemical shift for solid-state polymers with 3-D periodicity.
M. Uchida, Y. Toida, H. Kurosu, I. Ando

Modeling 17O NMR chemical shifts variations in polyoxometallates and in oxides.
M. Henry

Molecular Mechanics, Parameters, and Parameterization

Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries.
T.A. Halgren

Atomic charges derived from the electrostatic potential and moments.
U. Ryde, E. Sigfridsson

Consensus bond-charge increments fitted to abinitio electrostatic potentials of the MMFF94 training set.
B.L. Bush, C.I. Bayly, T.A. Halgren

High-quality force-field charges derived from AM1 Mulliken charges.
C.I. Bayly, A. Jakalian

Chemical-potential-equalization method for inclusion of many-body effects in molecular simulations.
D.M. York

Molecular Simulations with Extended Lagrangians

Extended Lagrangian order-n electronic structure calculations: Car-Parrinello applied to alkali and transition metals.
E.A. Carter, S.C. Watson, M.K. Walters, P.A. Madden

Molecular dynamics simulations of proteins with polarizable two-state models for the peptide bond.
S.W. Rick, R.E. Cachau

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

Molecular dynamics simulations with polarizable potential models.
L.X. Liem

Extended system molecular dynamics methods for biological systems.
A. Pohorille, M.H. New

Tuesday Afternoon

Molecular Mechanics, Parameters, and Parameterization

Computations of intermolecular interaction energies and nonadditivity effects: Comparisons between SIBFA and ab initio supermolecule calculations.
N. Gresh

Beyond the atom-centered effective two-body potential in molecular mechanics force fields.
P.A. Kollman

Parameterization and testing of atomic polarizability and multipole terms in force fields.
M. Waldman, C.S. Ewig, J. Kong, J.R. Maple

Development of a next-generation polarizable protein force field directly from ab initio quantum chemistry.
R.A. Friesner

Molecular Simulations with Extended Lagrangians

Novel Monte Carlo algorithm for polarizable force fields.
J.I. Siepmann, B. Chen, M.G. Martin

Free energy simulations using extended Lagrangian methods: Applications to ligand binding and rapid screening of ligand-receptor interactions.
C.L. Brooks III, Z. Guo

Extended system molecular dynamics methods for open and semiopen systems.
T. Cagin

Ensemble dependence of thermodynamic solvation properties.
E. Gallicchio, N. Matubayashi, R.M. Levy

Tuesday Evening

Poster Session/Social Hour

Diversity methods for comparison of compound collections and combinatorial library design.
P.R. Menard, J.S. Mason, I. Morize

Chiral ligand identification via database screening and transition-state modeling.
M.C. Kozlowski, C.A. Evans

Comparing the SCA and SAGE methods for assessing chemical diversity.
A. Tropsha, C.H. Reynolds, W. Zheng, G. Ethiraj, M. Lappe, R. Druker, L.B. Pfahler

Self-organizing, molecular-field analysis.
W.G. Richards, D.D. Robinson, P.J. Winn

Analysis of the in vitro binding affinity of arecoline analogs using comparative molecular-field analysis and homology studies.
W.A. Danker III, R. Unwalla, J. Kosh

Conformational analysis of -opioid ligands.
B.L. Podlogar, D.M. Ferguson, G. Paterlini, D.A. Demeter, G.C. Leo, F.K. Brown, A.B. Reitz

A 3-D-QSAR of pyridinone binding at the nonnucleoside binding site of HIV-1 reverse transcriptase: A hydropathic molecular-dynamics approach.
C.F. McGrath, G.J. Tawa, B.T. Luke, G.E. Kellogg, N. Pattabiraman, D.W. Zaharevitz

Physiologically-based pharmacokinetic model of 4,4'-methylenedianiline released from polyurethane medical devices.
H-M.D. Luu, J.C. Hutter

Spectroscopic A-states of Co-myoglobin (MbCO) studied by molecular dynamics, multivariate analysis, and quantum mechanics.
J.D. Evanseck, B.G. Schulze-Fiehn

Molecular recognition of amiloride, a novel intercaltor, by DNA: Molecular dynamics simulation in discrete solvent.
C.A. Venanzi, D. Bondarev

Conformational flooding of cabonmonoxy myoglobin (MbCO) reveals
functionally important large-scale motions. B.G. Schulze-Fiehn, H. Grubmueller, J.D. Evanseck

Structure and stabilty of DNA: RNA duplexes containing 2'-O-methyl and 2'-S-methyl oligonucleotides: A molecular dynamics investigation.
D. Venkateswarlu, K.E. Lind, V. Mohan, M. Manoharan, D.M. Ferguson

Molecular modeling of the V3 loop of HIV-1 GP120.
A. Janicka, C. Svetcov, C. Parish

Conformational substates of marine toxins by molecular dynamics and multivariate analysis.
A.T. Macias, J.D. Evanseck

Importance of glutamine 121 in the antibody D1.2: HEL complex.
L.S. DeviKesavan, J.D. Evanseck

Structural basis for protein tyrosine phosphatase inhibition.
P. Huang, C. Tang, C. Liang

Paper 95: Molecular dynamics simulations of
ground and transition states for the active site of
Xanthobacter autotrophicus haloalkane
dehalogenase.
F.C. Lightstone, Y-J. Zheng, T.C. Bruice

Electrostatic potential surfaces and geometries of novel N-Acylglycine substrates for peptididylglycine A-amidating enzyme via electronic structure calculations and comparison with crystal structures.
E.X. Esposito, J. Juliani, B. Space

Conformational analysis of the -receptor bound cyclic enkaphalins.
K. Page, C. Parish, D. Craig

Molecular simulations of novel HIV protease inhibitors.
A. Goldberg, C. Parish

Cooperative effect of hydrogen-bonded systems.
C-H. Yu, J-M. Liang

Development of a polarizable charge force field for biological systems.
T. Cleveland, C.L. Brooks III

Improving the efficiency of free energy calculations with the GLR method.
X. Chen, A. Tropsha

Amino acid conformations in media of low dielectric: An ab initio study.
T.J. Venanzi, C.A. Venanzi

Quantum-mechanical investigation of 2-acetylaminofluorene and its metabolic DNA
adducts.
R.Q. Topper, H-L. Chan, T. Kiang

Theoretical understanding of enantioselective reactions involving chiral Lewis acids and aldehydes.
S. Kong, J.D. Evanseck

Microsolvation of hydroxyl radical and nitrogen or sulfur complexes using G2 theory.
J. Casero, J.D. Evanseck

Ab initio studies of selected bisindolylmaleimides.
S.B. Stroble, M. Tahai, P.G. Goekjian, S. Saebo

Sulfonation mechanism of aliphatic esters with sulfur trioxide.
H. Oshita, T Takahashi

Theoretical study of biomolecules: Ab initio study of DL-alanine.
Z. Zdravkovski, K. Stojanoski

Borane transfer reactions between nitrogen lone pairs.
L. Fisher, T. Holme

Semiempirical and ab initio study of analgetic activities of two opiates: Butorphanole and nalbuphine.
Z Zdravkovski, L. Pejov

Conformations of silicon-alkylsubstituted 1,3,5-trisilacyclohexanes.
I. Arnason, A. Kvaran

Mechanism of chemoselective and stereoselective ring opening of oxathiaphospholanes: An ab initio study.
T. Uchimaru, W.T. Stec, K. Taira

Theoretical evidence for a concerted mechanism of the oxirane cleavage and A-ring formation in oxidosqualene cyclization.
D. Gao

Improved AMBER force-field parameters for the N-N rotational barrier in diacylhydrazines.
S.J. Chakravorty, R.E. Hormann, C.H.Reynolds

Molecular mechanics force-field development for amino acid zwitterions and zwitterionic drugs.
K.N. Kirschner, A.H. Lewin, J.P. Bowen

An ab initio study of the conformational preferences of and substituted cyclohexanones: Application to molecular mechanics, MM3(98).
J. Sorensen, J.P. Bowen

Electronic structure effects on cis/trans peptide bond isomerizations of 4(S)-substituted prolyl derivatives.
M.L. DeRider, S.J. Wilkens, Z. Dzakula, R.T. Raines, J.L. Markley

Calculating excess chemical potentials in the fourth dimension.
R. Pomès, E. Eisenmesser, C.B. Post, B. Roux

Molecular orbital calculations on the conformers of dihydrodioxins and of the conformational energies of
2-alkyl-4H-1,3-dioxins.
F. Freeman, H.N. Po, W.J. Hehre

Relative stabilities of 1.2- vs. 1,3- squarates and croconates.
X. Duan, D.S. Dudis

Ab initio studies of oxonium and sulfonium ylides.
J.M. Standard, K.W. Legendre, B.A. Copack

Molecular mechanics (MM4) studies of alkyl chlorides.
S.C. Kulkarni, N.L. Allinger

Ab initio calculations on the hydrolysis of organophosphorus compounds in solvent.
J.B. Wright, W.E. White

Paper 124: Theoretical study of the formation of Grignard reagents.
L. Snyder, C. Parish, W. Bowyer

Density functional theory study of the structure and barrier to methyl internal rotation of dimethyl sulfide, dimethyl disulfide, dimethyl ether, and acetone.
D. Das, S.L. Whittenburg

Accurate ab initio model for thermochemistry applicable to large systems.
R.B. Murphy, R.A. Friesner, B. Dunietz

Au(I)-Au(I) interaction: Hartree-Fock and Møller-Plesset second-order perturbation theory calculations on [Se5Au2]2– and [Se6Au2]2– complexes.
D.E. Bacelo, S.D. Huang, Y. Ishikawa

Theoretical description of superphanes cages and their metallic derivatives.
R. Salcedo, L.E. Sansores, N. Mireles

Density functional studies of chromium clusters.
E.J. Thomas, H.E. Alper, J.S. Murray, P. Politzer, C.J. O'Connor

Density functional theory studies of copper clusters.
H.E. Alper, J.S. Murray, P.A. Politzer

Comparison of the structural properties of various cisplatin derivatives.
P.N.V. Petiuru, S. Yao, P. Seetharamulu, J.D. Saxe, D. Reddy, K. Harida, D. Murali, M. Zhao, F.H. Hausheer

Comparative physicochemical analysis of platinum anticancer drugs.
P.N.V. Petiuru, S. Yao, P. Seetharamulu, J.D. Saxe, D. Reddy, K. Haridas, D. Murali, M. Zhao, F.H. Hausheer

Efficient calculation of intermolecular potential surface of van der Waals complex: Application to helium-methane and neon-methane.
D. Gao

High energy density materials of nitrogen, oxygen, and hydrogen clusters investigated by the G2 method.
L. Zhou, J.D. Evanseck

Origin of hyperfine isotropic chemical shift and longitudinal relaxation mechanisms observed by NMR in iron-sulfur proteins as determined by comparison of experimental data with hybrid density functional calculations.
S.J. Wilkens, W.M. Westler, B. Xia, B.F. Volkman, F. Weinhold, J.L. Markley

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

Structural study of acidic phospholipid-basic polypeptide complexes by 31P and 13C solid-state NMR chemical shifts.
N. Asakawa, D. Sato, M. Sakurai, Y. Inoue

Density functional theory calculated and experimental 17O chemical shifts of substituted trifluoromethyl aryl ketones and aryl acid chlorides.
I. Chao, K-W. Chen, K-T. Liu

Chemical shift calculations in proteins and nucleic acids.
A.P. Dejaegere, F. Sirockin, J-F. Lefèvre, M. Karplus, D.A. Case

Oxygen-17 NMR chemical shifts in peptides and hydrogen-bonding structures.
S Kuroki, H. Kurosu, S. Ando, I. Ando

Paper 141: Conformational study of the L-alanine residue in polypeptides by ab initio 13C NMR shielding calculation.
H. Kurosu, K. Fukuyama, I. Ando

Low-temperature, solid-state NMR study of ferrocene, coronene, and corannulene.
A.M. Orendt, J.C. Facelli, D.M. Grant

Paper 143: Density functional calculations of arginine chemical shifts in the phosphotyrosine-binding pocket of the SH2
domain of phospholipase C-1. C.F. Wong, D. Salahub

The 57Fe NMR shielding in ferrocene revisited: A density-functional study of shielding mechanisms and the influence of the exchange-correlation functional.
G. Schreckenbach

Effects of a static electric field on molecular magnetic properties employing the CTOCD-DZ method.
M.B. Ferraro, M.C. Caputo, C. Ridruejo

Modeling the electric-field effect on the electron paramagnetic resonance spectrum of nitroxide spin labels observed at high field.
D.E. Budil, Z. Ding

Modeling contact lens materials.
J. VanFossan, C. Parish

Computational design and evaluation of a synthetic polymeric transacylation catalyst.
R. Hindman, C. Parish

Searching for signatures of order-disorder phase transitions in ammonium chloride cation clusters with Monte Carlo methods.
D. Bergin, P.R. Sweeney, R.Q. Topper

4D-QSAR and FEFF 3D-QSAR analyses of a set of glycogen phosphorylase b inhibitors.
P. Venkatarangan, A.J. Hopfinger

Predicting the binding mode of conformationally flexible molecules using consensus docking methods: Application to inhibitors of the AICARFT protein.
T.F. Hendrickson, F. Chan

Paper 149c : Searching for novel core-binding fragments via consensus docking methods: Application to the rhinovirus 3C protease.
T.F. Hendrickson, F. Chan

Wednesday Morning

Modeling NMR Chemical Shifts

Modeling chemical shifts in catalysis and reactive species.
J.F. Haw

Correlations between transition-metal NMR chemical shifts and reactivities.
M. Bühl

Intermolecular chemical shifts as a tool for fundamental understanding of adsorption and diffusion inmicroporous solids.
C.J. Jameson

Calculated chemical-shielding tensors as an aid to elucidating the method of attachment of alkoxysilanes to magnesium chloride.
E.A. Moore, N.J. Clayden

Ab initio modeling of chemical shifts for silicate solutions, silicates, and zeolite catalysts.
J. Sauer, B. Bussemer

Molecular Mechanics, Parameters, and Parameterization

Spectroscopically determined force field for saturated hydrocarbon chains.
S. Krimm, K.J. Palmo, N.G. Mirkin, K.J. Palmo

A spectroscopically accurate electrostatic model for intermolecular interactions.
S. Krimm, W. Qian, N.G. Mirkin

Using simulations of fluid-phase equilibria to determine force-field parameters.
J.I. Siepmann, M.G. Martin, B. Chen, N.D. Zhuravlev, D.H. Dermer

Carbohydrates: AMBER parameterization of pyranoses and simulations yielding anomeric free energies.
C.A. Parish, C. Still, H. Senderowitz

Integrated force-field development for applications in material science.
H. Sun

Force-field parameters for self-assembled monolayers on a high-temperature superconductor.
C.A. Wells, J.T. McDevitt

Wednesday Afternoon

Modeling NMR Chemical Shifts

Local and long-range effects on NMR shieldings in main-group metal oxides and nitrides.
J.A. Tossell

Ab initio calculations of 31P NMR chemical shifts and CSA tensors in phosphates.
T.M. Alam

Magnetic shielding constants of molecules including heavy elements Importance of relativistic effects.
H. Nakatsuji, M. Hada, R. Fukuda, S. Fukawa

Anisotropic aluminum magnetic-shielding tensors.
R.E. Wasylishen, R.W. Schurko

Density-functional calculations of NMR chemical shifts in actinide compounds.
G. Schreckenbach

Molecular modeling studies of the Mosher configuration model.
C. Parish, O. Priest

Computation of NMR parameters using magnetic field density functional theory.
J.F.R. Salsbury, R.A. Harris

Molecular Simulations with Extended Lagrangian

: Accelerating molecular dynamics simulations of complex systems by sympletic predictor-corrector methods.
M.E. Tuckerman

Classical adiabatic simulations based on extended system canonical dynamics.
G. Martyna

Synthetic approaches for studying the transport properties of materials.
T. Cagin, W.A. Goddard III

Quantum control of molecular wave-packets: Theoretical analysis.
J. Cao

Dynamics and structure of a 2-D Lennard-Jones amorphous system using molecular-dynamics simulation.
E. Sim, A.Z. Patashinski, M.A. Ratner

Thursday Morning

Computational Chemistry and Transition Metal

Testing the limits of DFT with transition metals.
J.K. Perry

SAM1 semiempirical calculations for iron and selected other first row transition metals.
A.J. Holder, R. Ward, D.A. White, C. Jie

A novel method of combined quantum-classical (QM/MM) modeling for large transition metal systems.
I.B. Bersuker, J.E. Boggs, M.K. Leong, R.S. Pearlman

Identification of the key intermediates for the reaction of cisplatin with water and hydroxide using hybrid Hartree-Fock and effective core potential basis sets.
P.N. Petluru, S. Yao, P. Seetharamulu, J.D. Saxe, D. Reddy, K. Haridas, D. Murali, M. Zhao, F.H. Hausheer

General Session

Automated correlation of multiple analyses of particulate samples.
J.W. Stephens, J.C. Harrison, W.E. Wallace

P&G analytical chemistry intranet: Present and future.
G.D. Owens, J.M. Jordan, K.L. Morand

Linear-scaling callculation of excited-state properties of polyacetylene.
G-H. Chen, S. Yokojima

SAM1 semiempirical calculations for selected first-row transition metals.
D.A. White, A.J. Holder, C. Jie

Molecular orbital interpretation of metal-induced reverse torquoselectivity.
R. Rajamani, J.D. Evanseck

Thursday Afternoon

Computational Chemistry and Transition Metals

Theoretical modeling of ligand exchange at planar D8 centres,.
R.J. Deeth

Carbon-carbon reductive elimination from Ni, Pd, and Pt dimethyl complexes.
K.D. Dobbs

Rational design of chelating phosphite ligands for rhodium-catalysed hydroformylations.
R. Paciello, H-J. Kneuper, N. Walker, M. Roeper, L. Siggel

Palladium-containing liquid crystals modeled by semiempirical and ab initio methods.
D.U. Singer, S.K. Pollack

Gas phase thermochemistry of FeOx(OH)y (x+y=1,2): Portrait of a superefficient flame suppressant.
C.B. Kellogg, K.K. Irikura

General Session - PM

Characterization of the drug-likeness of chemical libraries.
J. Sadowski

Structure, dynamics, and binding modes of selective k-agonists on the k-opioid receptor.
G. Subramanian, M.G. Paterlini, D.M. Ferguson

Structural characteristics of 2'-sugar substituted oligonucleotides from molecular dynamics simulations.
K.E. Lind, V. Mohan, M. Manoharan, D.M. Ferguson

Structure and stability of DNA:RNA duplexes containing 2'-O-methyl and 2'-S-methyl oligonucleotides: A molecular dynamics investigation.
D. Venkateswarlu, K.E. Lind, V. Mohan, M. Manoharan, D.M. Ferguson

Domain motions in phosphoglycerate kinase using heirarchical NEIMO molecular dynamics simulations.
N. Vaidehi, T. McPhillips, W.A. Goddard III

Structural fluctuations of cytochrome P-450cam in the nanosecond time range.
R. Pomès, A.E. Garcia

Molecular mechanism, thermodynamics, and kinetics of proton translocation in the gramicidin channel.
R. Pomès, M.F. Schumaker, B. Roux




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