TECHNICAL PROGRAM - American Chemical Society Publications

COLL/COMP TECHNICAL PROGRAM
Section C
Westin Boston Waterfront
Burroughs
Inorganic-Organic Solar Cells
G. Meyer, L. Chen, Organizers
D. Guldi, S. Marder, Presiding
2:00 504. Electronic and geometric structure
of conducting oxide/organic interfaces
in organic solar cells. J. Bredas
2:30 505. Applications of rylene diimide
containing materials for organic solar cell
applications. Z. An, S. Barlow,
T. M. Clarke, B. Domercq, J. R. Durrant,
C. Huang, B. Kippelen, Y. Li, S. Shoaee,
Z. Tan, X. Wang, X. Zhan, X. Zhang,
E. Zhou, S. R. Marder
2:55 506. Structure-function-property relationships
in Diketopyrrolopyrrole-based
materials for solar cell applications.
T. Nguyen,X.Dang,C.Kim
3:20 Intermission
3:35 507. Nanoscale carbon materials for
solar energy conversion. D. Guldi
4:00 508. Hybrid solar cells based on
poly(3-hexylthiophene) and colloidally
prepared semiconductor nanocrystals.
H. Borchert, N. Radychev, F. Witt,
M. Kruszynska, I. Lokteva,
J. Kolny-Olesiak, J. Parisi
4:25 509. Spectra and level widths for ultrafast
photoinduced heterogeneous electron
transfer (PHET) at room temperature
and very low temperature. L. Gundlach,
V. May, F. Willig
4:50 510. Photoelectrochemical complexes
for solar energy conversion that chemically
and autonomously regenerate.
A. A. Boghossian,M.Ham,J.Choi,
M. S. Strano
COMP
Division of Computers in
Chemistry
E. X. Esposito and J. D. Madura,
Program Chairs
SUNDAY MORNING
Section B
Boston Convention & Exhibition Center
Room 156B
Proteins
E. X. Esposito, Organizer
V. Somisetti, Presiding
8:30 1. Probing the �-helical structural stability
of stapled p53 peptides: Molecular
dynamics simulations and analysis.
Z. Guo, U. Mohanty, J. Noehre,
T. Sawyer, W. Sherman, G. Krilov
9:00 2. Density functional theory calculations
on matrix metalloproteinases and
inhibitors. M. A. Ferron, N. Dimakis,
R. Castillo, I. Leal, R. Espinoza,
N. Navarro
9:30 3. Efficient data mining of the human
kinome. J. Maier
10:00 Intermission
10:15 4. Methemoglobinemia caused by
8-aminoquinoline drugs: DFT calculations
suggest an analogy to H4B’s role in nitric
oxide synthase. H. Liu, L. A. Walker,
N. Nanayakara, R. J. Doerksen
10:45 5. Evaluation and ranking of enzyme
designs. G. Kiss, D. Rothlisberger,
D. Baker, K. N. Houk
40–TECH
‡ Cooperative Cosponsorship
11:15 6. Thermodynamic contributions to
PDZ binding affinities: A theoretical and
experimental case study. L. Vogt,
E. Karp, A. Aspuru-Guzik, G. MacBeath
Section C
Boston Convention & Exhibition Center
Room 157A
Colloids: Gels, Sols, and Emulsions. You
Know...Goo
E. X. Esposito, Organizer
K. Armacost, Presiding
8:30 7. Aggregation dynamics of partially
sticky and structured colloidal spheres
under shear stresses. M. C. Hagy,
A. V. Popov, R. Hernandez
9:00 8. Molecular simulations of electric field
effects in condensed phase systems.
A. Luzar, C. Daub, D. Bratko
9:30 9. Theories of molecular fluids confined
in disordered porous materials.
L. Sarkisov
10:00 Intermission
10:15 10. Self-consistent treatment of polarization
in condensed-phase QM/MM calculations.
L. D. Jacobson, C. F. Williams,
J. M. Herbert
10:45 11. Developed the potential function
of electrostatic interactions for quadrupolar
fluid on the basis of consider the
atomic charges as variables values for
calculation of structure and thermodynamic
properties by RISM.
S. V. Keshtova, F. Keshtova
11:15 12. Brownian motion in nonequilibrium
colloidal suspensions: Dynamics of
a stationary solution and swelling colloids.
A. V. Popov, R. Hernandez
Section D
Boston Convention & Exhibition Center
Room 157C
Tautomers and Biology
Computer Handling of Tautomers
Cosponsored by CINF, MEDI, and PHYS
Y. Martin, Organizer
T. Stouch, Organizer, Presiding
8:30 13. Tautomerism in chemical information
management systems. W. A. Warr
9:00 14. Tautomerism in large databases.
M. Sitzmann, W. Ihlenfeldt,
M. C. Nicklaus
9:30 15. Tautomerism in drug discovery.
B. M. El-Gendy, A. R. Katritzky, C. Hall,
B. Draghici
10:00 Intermission
10:15 16. Quantitative forecasts of biological
potency of molecules that can tautomerize.
Y. C. Martin
10:45 17. New questions about tautomerism
in cytosine: Quantum chemical and matrix
isolation spectroscopic studies.
G. Fogarasi, G. Bazso, P. G. Szalay,
G. Tarczay
Section E
Boston Convention & Exhibition Center
Room 157B
Methodology for Small Systems
E. X. Esposito, Organizer
V. Pakkala, Presiding
8:30 18. Muonic molecules control in intense
laser field. Q. Wang
9:00 19. Exploring the free energy landscapes
of chemical reactions. B. Ensing
9:30 20. Three-body interactions in condensed
phases of helium. R. J. Hinde
10:00 Intermission
10:15 21. Activation of the CO bond in CO 2
by Ta and Nb mono and dications.
E. Hull, T. Windus
10:45 22. Chemical potential from particle
removal and insertion: Upper and lower
bounds and accurate estimates from
computer simulations. J. C. Rasaiah,
G. Feng, G. Hummer
Section F
Boston Convention & Exhibition Center
Room 154
Drug Discovery
Strike a Pose! But no Vogue-ing Please
S. Wildman, Y. Tseng, Organizers
Z. Yang, Presiding
8:30 23. DOCK Blaster: Automatic docking
with self-asessment. J. J. Irwin,
B. K. Shoichet, K. T. Nguyen,
M. M. Mysinger
9:00 24. Key directions of mastering docking
and scoring approaches. G. Chilov,
O. Stroganov, F. Novikov, V. Stroylov,
V. Kulkov
9:30 25. How eHiTS solves the docking and
scoring problems. Z. Zsoldos, O. Ravitz
10:00 Intermission
10:15 26. Combining atom-based and residue-based
scoring functions in proteinprotein
docking. T. Vreven, H. Hwang,
Z. Weng
10:45 27. SHAPEFIT: Pose prediction with
shape and chemistry. B. P. Kelley,
S. P. Brown
11:15 28. Efficient protein-ligand docking including
full receptor flexibility. I. Antes
Section G
Boston Convention & Exhibition Center
Room 153C
Novel Is So Passé Just Say NEW Methods
E. X. Esposito, Organizer
S. Kim, Presiding
8:30 29. (kSP) fluctuating charge method
based on the consider polarization effects
and anisotropy steric van der Waals
radiuses of atoms in molecule.
F. Keshtova, S. V. Keshtova
9:00 30. Acidity constants and solvation
structures of amino acids via DFTMD.
M. Mangold, L. Rolland, F. Costanzo,
M. Sprik, M. Sulpizi, J. Blumberger
9:30 31. Variational formulation of the polarizable
continuum model. G. Scalmani,
F. Lipparini, B. Mennucci, E. Cances,
M. Caricato, M. J. Frisch
10:00 32. Going beyond the Frozen Core
Approximation with a coordinate-dependent
pseudopotential. A. Kahros,
B. J. Schwartz
10:30 Intermission
10:45 33. Coupled cluster calculations in
solution with the polarizable continuum
model of solvation. M. Caricato,
G. W. Trucks, M. J. Frisch
11:15 34. Modeling molecular charge density
with Gaussian multipoles.
D. M. Elking, L. Perera, R. Duke,
L. G. Pedersen
11:45 35. Dispersion in combined ab initio/
effective fragment potential systems.
T. Smith, L. Slipchenko, M. S. Gordon
Section A
Boston Convention & Exhibition Center
Room 156C
Frontiers of Condensed Phase Theory and
Simulation: A Tribute to Bruce J. Berne
Molecular Dynamics and Monte Carlo-
Models and Algorithms Cosponsored by
PHYS
G. Voth, J. Straub, Organizers
M. Tuckerman, Organizer, Presiding
9:00 36. Statistical mechanical basis of
coarse graining. A. Das, H. C. Andersen
9:30 37. Well tempered-ensemble.
M. Parrinello
10:00 38. Molecular simulation: Five decades
and counting. M. L. Klein
10:30 Intermission
10:45 39. Chemical dynamics at metal surfaces:
The role of electronic excitations.
N. Shenvi, S. Roy, J. Tully
11:15 40. Coupling Quantum Monte Carlo
for electrons with Monte Carlo for Ions.
D. Ceperley
11:45 41. Novel molecular dynamics based
techniques for enhancing conformational
sampling in systems described by rough
energy landscapes. M. E. Tuckerman
Chemical Computations on General
Purpose Graphics Processing Units (GP-
GPUs)
GPU Computing in Chemistry Sponsored by
PHYS, Cosponsored by COMP
Semantic Web in Chemistry
RDF & Computation Sponsored by CINF,
Cosponsored by COMP
SUNDAY AFTERNOON
Section A
Boston Convention & Exhibition Center
Room 156C
Frontiers of Condensed Phase Theory and
Simulation: A Tribute to Bruce J. Berne
Hydrophobic Effect and Solvation
Phenomena Cosponsored by PHYS
G. Voth, J. Straub, M. Tuckerman,
Organizers
P. Rossky, Presiding
1:30 42. Hard and soft interfaces of water.
D. Chandler
2:00 43. Effects of molecular-scale density
fluctuations and surface roughness on
hydrophobic hydration. J. Mittal,
G. Hummer
2:30 44. Excited state dynamics of conjugated
polymers. P. J. Rossky
3:00 Intermission
3:15 45. Local molecular field analysis of hydrogen
bonding patterns for water at hydrophilic
and hydrophobic silica surfaces.
R. C. Remsing, J. D. Weeks
3:45 46. From water structure and fluctuations
to hydrophobicity of proteins and
interfaces. S. Garde
4:15 47. Statistical thermodynamics of real
liquids: Molecular quasi-chemical theory
applied to liquid water. L. R. Pratt
Section B
Boston Convention & Exhibition Center
Room 156B
Proteins
E. X. Esposito, Organizer
H. Liu, Presiding
1:30 48. Investigating molecular mechanisms
of specificity in regulation of the
HER2 and HER4 tyrosine kinases.
S. E. Telesco, R. Vadigepalli,
R. Radhakrishnan
2:00 49. Riboswitches in motion: Computational
and experimental approaches.
P. M. Petrone, A. Pomerantz,
J. Dewhurst, R. Tommasi, L. Whitehead
2:30 50. Differential dynamics coupling of
plexin GTPase complexes in MD Simulations.
L. Zhang, M. Buck
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