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