1. Ciencia

9th WCCMS Chile 2014
i
Nicanor Parra
Nicanor Parra, the son of a schoolteacher, was born in 1914 in
San Fabián de Alico, Chile, near Chillán in southern Chile. He
comes from the artistically prolific Parra family of performers,
musicians, artists, and writers. His sister, Violeta Parra, was a
folk singer, as was his brother Roberto Parra Sandoval.
In 1933, he entered the Instituto Pedagógico of the University of
Chile, and qualified as a teacher of mathematics and physics in
1938, one year after his first book, Cancionero sin Nombre,
appeared. After teaching in Chilean secondary schools, in 1943
he enrolled in Brown University in the United States to study
physics. In 1948, he attended Oxford University to study
cosmology. He returned to Chile as a professor at the
Universidad de Chile in 1946. Since 1952, Parra has been
professor of theoretical physics in Santiago and has read his
poetry in England, France, Russia, Mexico, Cuba, and the United
States. He has published several books.
Parra chooses to leave behind the conventions of poetry; his
poetic language renounces the refinement of most Latin American
literature and adopts a more colloquial tone. His first collection,
Poemas y Antipoemas (1954) is a classic of Latin American
literature, one of the most influential Spanish poetry collections of
the twentieth century. It is cited as an inspiration by American
Beat writers such as Allen Ginsber.
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
ii
EL HOMBRE IMAGINARIO
THE IMAGINARY MAN
El hombre imaginario
vive en una mansión imaginaria
rodeada de árboles imaginarios
a la orilla de un río imaginario
The imaginary man
Lives in an imaginary mansion
Surrounded by imaginary trees
At the banks of an imaginary river.
De los muros que son imaginarios
penden antiguos cuadros imaginarios
irreparables grietas imaginarias
que representan hechos imaginarios
ocurridos en mundos imaginarios en lugares
y tiempos imaginarios
From the walls that are imaginary
Hang old, imaginary paintings
Unmendable, imaginary cracks
Representing imaginary events
That happened on imaginary worlds
On imaginary places and times.
Todas las tardes imaginarias
sube las escaleras imaginarias
y se asoma al balcón imaginario
a mirar el paisaje imaginario
que consiste en un valle imaginario
circundado de cerros imaginarios
Every afternoon, imaginary afternoons
He climbs the imaginary stairs
And he looks through the imaginary balcony
To look the imaginary landscape
That’s formed by an imaginary valley
Surrounded by imaginary mountains.
Sombras imaginarias
vienen por el camino imaginario
entonando canciones imaginarias
a la muerte del sol imaginario
Imaginary shadows
Come by the imaginary road
Singing imaginary songs
By the death of the imaginary sun.
Y en las noches de luna imaginaria
sueña con la mujer imaginaria
que le brindó su amor imaginario
vuelve a sentir ese mismo dolor
ese mismo placer imaginario
y vuelve a palpitar el corazón
del hombre imaginario.
And on the nights of imaginary moon
He dreams of the imaginary woman
That gave him her imaginary love
And he feels the same pain again
The same imaginary pleasure
And it beats again
The heart of the imaginary man
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
1
Plenary Lectures
Plenary Lecture 1
Monday 13
15:00 - 15:45
Aspects of gold-gold interactions
Pekka Pyykkö
Plenary Lecture 2
Monday 13
15:45 - 16:30
Indium-Gallium Nitride Alloys and
Superlattices: Composition and Pressure
Dependences
N. E. Christensen, I. Gorczyca, A. Svane, T.
Suski, and K. Skrobas
Plenary Lecture 3
Tuesday 14
9:50 - 10:35
Gold Nanoparticle Engineering for Catalytic
and Biomedical Functions
Didier Astruc, Roberto Ciganda, Christophe
Deraedt, Sylvain Gatard, Ricardo Hernandez, Na
Li, Amalia Rapakousiou, Jaime Ruiz, Lionel
Salmon, Changlong Wang, Yanlan Wang,
Pengxiang Zhao
Plenary Lecture 4
Tuesday 14
11:00 - 11:45
Amorphous Mixed-Metal Oxides Tailored for
Water Oxidation Catalysis
Rodney D. L. Smith and Curtis P. Berlinguette
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
2
Plenary Lecture 5
Tuesday 14
Gerald J. Meyer
Molecular Spectroscopy of Sensitized TiO2
for Solar Energy Conversion
Gerald J. Meyer
Plenary Lecture 6
Tuesday 14
15:00 - 15:45
Magnetically Induced Current Densities in
Molecules
Dage Sundholm
Plenary Lecture 7
Tuesday 14
15:45 - 16:30
Pitfalls of statistics used in judging the
performance of theoretical models in quantum
chemistry
Bartolomeo Civalleri, Roberto Dovesi, Erin R.
Johnson, Pascal Pernot, Davide Presti, Andreas
Savin
Plenary Lecture 8
Tuesday 14
17:00 - 17:45
Embedding Theory with External Orbital
Orthogonality
Mark R. Hoffmann, Yuriy G. Khait and Patrick K.
Tamukong
Plenary Lecture 9
Wednesday 15
15:00 - 15:45
Aurophilic interactions. Luminescence
Antonio Laguna and M. Concepción Gimeno
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
3
Plenary Lecture 10
Wednesday 15
15:45 - 16:30
Electronic properties and applications of
carbon nanostructures
S. A. Hevia, R. Segura, E. Suárez, E. Svåsand and
P. Häberle
Plenary Lecture 11
Wednesday 15
17:00 - 17:45
Electronic, Charge and Magnetic Interactions
in Molecular Three-center Systems
Wolfgang Kaim
Plenary Lecture 12
Thursday 16
9:50 - 10:35
Luminescent Materials: Applications in SolidState Lighting Devices (SSLD) and Solar
Cells
Jaime Llanos
Plenary Lecture 13
Thursday 16
11:00 - 11:45
Polyoxometalates-Based Hybrids as
Covalently Anchored Homogeneous Catalysts
Richard Villanneau, Faiza Bentaleb, Asma
Marzouk, Aicha Ben Djamaa, Yan Wang, Dalil
Brouri, Franck Launay, Alain Roucoux, Anna
Proust
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
4
Oral Lectures
Oral Lecture 1
Monday 13
17:00 – 17:20
Inclusion of Relativity into the Quantum
Theory of Atoms in Molecules
J.S.M. Anderson, P.W. Ayers
Oral Lecture 2
Monday 13
17:20 - 17:40
The lack of CF•••HO intramolecular hydrogen
bonds in linear aliphatic fluoroalcohols in
solution
R. A. Cormanich, R. Rittner, M. P. Freitas and M.
Bühl
Oral Lecture 3
Tuesday 14
9:10 - 9:30
Natural dye photoelectrodes for dye sensitized
solar cell
Bayron N. Cerda Rojas, R. Sivakumar, M. Paulraj
Oral Lecture 4
Tuesday 14
9:30 - 9:50
Linear and non-linear free-energy correlations
for the electrocatalytic oxidation of hydrazine
on MN4 catalysts
Jose Zagal, Daniela Geraldo, Mamie Sancy, Javier
Recio
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
5
Oral Lecture 5
Tuesday 14
17:45 - 18:05
Relativistic Theoretical Study of the Bond
Activation Mediated by Lanthanide Ions.
J. A. Murillo-López, W. A. Rabanal-León, R.
Arratia-Pérez
Oral Lecture 6
Tuesday 14
18:05 - 18:25
Metallacycles acting as Host Species. A
Relationship between Polarizability and the
Coupling Forces Nature
Miguel Ponce-Vargas, Alvaro Muñoz-Castro
Oral Lecture 7
Wednesday 15
17:45 - 18:05
Monolayer protected gold nanoparticles: The
effect of the headgroup–Au interaction
J. A. Olmos-Asar, M. Ludueña, and M. M.
Mariscal
Oral Lecture 8
Wednesday 15
18:05 - 18:25
On the performance of ruthenium dyes in
DSSC devices; a novel approach based on
theoretical indexes
Mauricio Barrera, Irma Crivelli, and Barbara Loeb
Oral Lecture 9
Thursday 16
9:10 - 9:30
Insights on the Electronic Structure, σdonation and π-backbonding of Small
Diatomic Ligands in Metallic Complexes
Desmond MacLeod-Carey, Wilson CaimanqueAguilar
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
6
Oral Lecture 10
Thursday 16
9:30 - 9:50
Axis-dependence of the magnetic response of
molecular structures. Unraveling of the
inhomogeneous behavior
Alvaro Muñoz-Castro
Oral Lecture 11
Thursday 16
11:45 - 12:05
The role of the Ligand-to-metal Charge
Transfer Transitions in Lanthanide Complexes
Luminescence
Hélcio J. Batista, Keyla M. N. de Souza, Juliana A.
B. da Silva, Wagner E. Silva and Mônica F. Belian
Oral Lecture 12
Thursday 16
12:05 - 12:25
The Bonding Situation in [Au3(3,4-μimidazolyl)3]
Rafael de Mattos Piccoli and Giovanni Finoto
Caramori
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
7
Posters
Poster 1
Conjugates of carbon dots and
photosensitizers for two-photon photodynamic
cancer therapy
Jiyao Chen
Poster 2
Analysis of key structural properties for a
study group of intermolecular parallel Gquadruplexes X-ray and NMR structures
simulated with Molecular Dynamics
Barreto Bermúdez María Luz
Poster 3
Tryptophan-[Re6Se8I6]3- Cluster Interaction: A
computational study
Leonor Alvarado-Soto and Rodrigo Ramirez-Tagle
Poster 4
Docking and Quantitative structure-activity
relationship analysis of novel VEGFR2 kinase
inhibitors
Karel Mena-Ulecia, Luisa Quesada-Romero, Pedro L.
De la Torre, William Tiznado and Julio Caballero.
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
8
Poster 5
Predicting the Electronic Structure and
Magnetic Properties of UO+2 , UO2(CO)+5 and
UO2(Ar)+5 using Wavefunction based Methods
Dayán Páez Hernández
Poster 6
Understanding the polar character trend in a
series of Diels-Alder reactions using
molecular quantum similarity and chemical
reactivity descriptors
Alejandro Morales-Bayuelo
Poster 7
Synthesis and Characterization of New bDiketohydrazone Curcumin Derivatives
Lily Arrue, Roberto Olavarría, Ximena Zarate and
Eduardo Schott
Poster 8
Synthesis and spectroscopic characterization
of a new cruciform system based on
benzodioxazole substituted at positions 2,6
and 4,8
Juan Carlos Ahumada, Rodrigo Sánchez, Elizabeth
Imbarack, José Muñoz-Perez, Juan Pablo Soto,
Carolina Paipa, Patricio Leyton.
Poster 9
Theoretical determination of the Magnetic
Coupling in H2M(u-H2)MH2 where M = Ti3+,
Zr3+ and Hf3+
Eduardo Solis-Céspedes, Dayán Páez-Hernández
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
9
Poster 10
Rovibrational spectroscopic constants for
isotopologues of cyclic and bent singlet HC2N
isomers
Natalia Inostroza, Ryan C. Fortenberryb, Xinchuan
Huangc, and Timothy J. Leed
Poster 11
Survey of Closed-Shell Contacts in Five and
Six Membered Rings of Au(I) involving a
Central Cu(I), Ag(I) And Au(I)
R. Guajardo Maturana, A. Muñoz-Castro
Poster 12
Theoretical Study in Energy Absorption in the
Systems LD14-TiO2 in Solar-Cells
Alfredo Lopéz, Fernando Mendizabal and Ramiro
Arratia-Perez
Poster 13
Conformational Analysis of Hydroquinone
and Quinone with a Gem-Diethyl Moiety
Maximiliano Martínez-Cifuentes; Matias MonroyCardenas; Boris E. Weiss-Lopez; Leonardo S. Santos;
Ramiro Araya-Maturana
Poster 14
Relativistic study of the optical properties on
Np(V) and Np(VI) complexes with dipicolinic
acid (DPA)
Walter A. Rabanal-Leon, Dayan Paez-Hernandez and
Ramiro Arratia-Perez
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
10
Poster 15
Theoretical study of the electronic structure
and magnetic interaction in a bimmetallic
complex with potential application in
spintronics
Nicolás Montenegro Pohlhammer, Dayan Páez
Hernández, Ramiro Arratia Perez
Poster 16
Searching for a new membrane mimetic with a
high content of phospholipids
A. Ruiz, D. Muñoz-Gacitúa, H. Ahumada, R. ArayaMaturana and B. Weiss-López
Poster 17
Interactions in hybrid TiO2 (2D)/CH3(CH2)14X (X = COOH, CH2NH2) nanocoposites. A
theoretical study
Carlos Orellana, Fernando Mendizábal, Guillermo
González, Harold Lozano, Sindy Devis
Poster 18
DFT calculations on monomer, dimer and
tetramer form of 5-nitro-6-methyluracil
molecule: Molecular structure and vibrational
spectra
Mohammad Jane Alam, Sheeraz Ahmad Bhat and
Shabbir Ahmad
Poster 19
Study of the trans-cis isomerization of
quinolinyldiazenylbenzothiophene derivatives:
Activation Energy and stability
Macarena Rojas Poblete, Cristian Tirapegui Calquin,
Rodrigo Urzúa Leiva
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
11
Poster 20
Correlation Between Changes of the Genetic
Code and Stability of Primary Structure of
Proteins
Manuel Osorio, Mauricio Gallardo
Poster 21
Synergism between surfactants through
Molecular Dynamics to produce low
Interfacial tension at the hydrocarbon-water
interface
José Alejandro Martiz, Ph.D. Yosslen Aray
Poster 22
The role of the MCp(CO)2 Chromophore in
the Optical properties of the CpnThMCp(CO)2
complexes, where M=Fe and n=2 and 3
Plinio Cantero-López, Dayán Páez-Hernández, ,
Ramiro Arratia-Pérez
Poster 23
Study of 11B NMR chemical shifts of
prototypical Boranes: The case of closo[B12H12]-2, nido-B11H15 and arachno-B10H16
Jose Manuel Catalan Lavín, Alvaro Muñoz Castro and
Dayán Paez Hernandez
Poster 24
Theoretical semiconductor properties of
photobicyclized pyridinium molecules
A. Aracena, S.O. Vásquez
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
12
Poster 25
Adsorption affinity studio of modified
montmorillonite to remove heavy metal ions
of industrial wastewater
A.C. Cadena, J.A. Martiz, M.A. Méndez, Denis Cazar
Poster 26
Optical properties studies of Amino-G (7amino-1,3-naphthalenedisulfonic acid
monopotassium salt) as wavelength shifter
used in WCD systems
Dennis Cazar Ramírez, José Gregorio Parra, Javier
Torres
Poster 27
Solid State Morphology and Size Tuning of
Nanostructured Platinum Using
Macromolecular Complexes
Rodrigo Báez, Carlos Díaz, and María Luisa
Valenzuela
Poster 28
A Classical molecular dynamics study on the
insertion of the probe (E)-7-(diethylamino)-2oxo-2H-chromene-3-carbaldehydeoxime on a
lipid bilayer
Osvaldo Yañez Osses, Julio Caballero Ruiz, Olimpo
Garcia-Beltran
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
13
Poster 29
Experimental and DFT Study of Allylic
Ferrocenyl Chalcones: Structure,
Spectroscopic and Electrochemical Properties.
Miguel Verdugo, Alexander Trujillo, Daniela Gutiérrez,
Pablo Jaque, Paola Jara & Carlos A. Escobar.
Poster 30
The role of substituents (X) in ZnPcCO2HX3
used as dye sensitized
Cristian Linares- Flores, Ramiro Arratia-Perez,
Fernando Mendizabal
Poster 31
Evaluation of a new calix[4]arene based
molecular receptor for sensitive and selective
recognition of iodide anion
Horacio Gomez-Machuca, Cinthia Quiroga-Campano,
Claudio Saitz, Carolina Jullian, Julio De la Fuente,
Hernán Pessoa-Mahana, Carlos Escobar, José A.
Dobado
Poster 32
Molecular insight into the drug-dendrimer
association between 5-fluorouracil and
PEGylated PAMAM-G4 dendrimers.
Luis F. Barraza, Verónica A. Jiménez, Joel B. Alderete
Poster 33
Ion Complexation Study by a derivative p-tertbutyl calix[4]arene with Thiourea bearing
Benzothiazole
Cinthia Quiroga-Campano, Claudio Saitz, Horacio
Gómez-Machuca, Carolina Jullian, Julio De la Fuente,
Hernán Pessoa-Mahana, Carlos Escobar, José A.
Dobado
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
14
Poster 34
Photophysical properties of a new Re(I)
complex having a P,N-bidentate ligand
Pablo Mella, Juan Carlos Palma, Marjorie Cepeda,
Germán Günther, Pedro Aguirre, Nancy Pizarro,
Andrés Vega
Poster 35
Electronic structure of the Zn-Porphyroxazine
Chromophore
Alejandro Pizarro, Wilson Caimanque
Poster 36
Using SMD simulations to study Monoamine
Oxidase and β-phenethylamines: new insights
into the unbinding mechanism
Montserrat Peñaloza, Gerald Zapata, Gabriel Valdivia,
Ricardo Zamora, Angélica Fierro
Poster 37
Validating a theoretical transition state
structure for the Cope reaction through
experimental kinetic isotope effects
M. Floor and G. Zapata-Torres
Poster 38
Synthesis of {[NP(O2C12H8)]1x[NP(OC6H4COOH)(OC5H4N)]x}n
Polyphosphazenes
María de los Ángeles Cortés Cuevas, María Luisa
Valenzuela
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
15
Poster 39
Ligand Effects on Structures and
Spectroscopic Properties of Yttrium
Guanidinate: DFT/TDDFT Theoretical
Studies
Salima Lakehal, Aicha Lakehal, Nadia Ouddai
Poster 40
Photophysical Study of 1,4-Dihydropyridines
in the Presence of Amines
Nancy Pizarro, Germán Günther and Cristian Soto
Poster 41
Photochemistry of Third Generation
Antihypertensive 1,4-Dihydropyridine Drug:
Lercanidipine
Sebastián Cumsille, Cristian Soto, Nancy Pizarro,
Germán Gunther
Poster 42
Diels-Alder linkers for spatially and
temporally controlled release of drugs from
gold nanoparticles
Rodrigo. Vásquez, Carlos Escobar, Eyleen ArayaFuentes.
Poster 43
Monoamine oxidase B and
phenylisopropylamines: How subtle
differences convert a substrate into an
inhibitor
Celis-Barros Cristian, Zapata-Torres Gerald, Fierro
Angélica
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
16
Poster 44
Solvent effects on the conformational
equilibrium of N-acetyltryptophan methyl
ester: An experimental and theoretical study
Claudimar Junker Duarte and Roberto Rittner
Poster 45
Sensitizer Role of anthocyanin’s using
anatase-101 and rutile-110 surfaces as
semiconductor
Tatiana Gómez, Ximena Zárate, Eduardo Schott,
Ramiro Arratia, Franklin Jaramillo
Poster 46
Theoretical Evaluation of the Excited-state
Intramolecular Proton Transfers of N,N’bis(salicylidenes)
Cristina A. Barboza, José Carlos Germino, Pedro A. M.
Vazquez and Teresa D. Z. Atvars
Poster 47
Rhenium (I) tricarbonyl complex with an
electron withdrawing ancillary ligand as new
molecular probe for ovarian cancer cell
detection
Alexander Carreño, Daniela A. Geraldo, Juan Peñaloza,
Carolina Otero, Ivonne Chavez, Ramiro Arratia-Perez
Poster 48
Synthesis and antifungal activity of some
compounds which present an intramolecular
hydrogen bond
Alexander Carreño, Daniela A. Geraldo, Dayán Paez,
Juan A. Fuentes, Guido Mora, Ivonne Chavez, Ramiro
Arratia-Perez
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
17
Poster 49
Structural Characterization of a New 3d-4f
Metal-Organic Material
B. Baldo, A. Vega, D. Venegas-Yazigi, E. Spodine,
V. Paredes-García
Poster 50
A Relativistic Theoretical Study of
[M2(CO)10] with M=Mn, Tc, Re, Bh under
three different molecular conformations (D2h ,
D4h and D4d)
Wilson Caimanque-Aguilar, Matías Reyes-López, Luis
Alvarez-Thon, Desmond MacLeod-Carey
Poster 51
Electronic Structure of [(TeW9O33)2Pd3]10- A
self assembled Nano-Object from a
Polyoxometalate building block
Francisca Claveria-Cadiz, Wilson Caimanque-Aguilar,
Ramiro Arratia-Pérez, Desmond MacLeod-Carey
Poster 52
Uptake Characterization of Polymeric PHBV
Nanoparticles
Juan P. Peñaloza, Luis A. Velásquez, Carolina Otero
Poster 53
Polyoxometalates supported in Silica Aerogel
and Liogel Matrix
Matías Reyes-López, Alejandro Pizarro-Luna,
Desmond MacLeod-Carey, Ignasi Mata, Elies Molins
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
18
Poster 54
Effect of external electric field on water
molecules over dipole moment, electronic
chemical potential, polarizability and
hyperpolarizability
Fernando Miranda-Barrientos, Desmond MacLeodCarey
Poster 55
Accurate prediction of pKa for sulfonylureas
using the Langevin dipoles solvatation model
Martina A. Oppliger, Verónica A. Jiménez, Gonzalo A.
Jaña
Poster 56
Synthesis, Characterization and DFT
Calculations of Cu2+ and Pd2+ Complexes
Containing N2O2-Ligands
Angela Mesias S., Carlos Bustos F., Desmond MacLeod
Carey, Eduardo Schott, Ximena Zárate, Luis Alvarez
Thon
Poster 57
Synthesis and Characterization of (E)-3,5dimethyl-1-(R-Phenyl)-4-(Phenyldiazenyl)1H-Pyrazoles
Carlos Bustos, Desmond MacLeod Carey, Eduardo
Schott, Ximena Zárate, Luis Alvarez Thon
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
19
Poster 58
Mathematical Analysis of a Series of 4Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6pyridylpyrimidines: A Simple Way to Relate
Quantum Similarity to Local Chemical
Reactivity Using the Gaussian Orbitals
Localized Theory
Alejandro Morales-Bayuelo, Verónica Valdiris, and
Ricardo Vivas-Reyes
Poster 59
Inclusion of the hybridization concept into the
superatom framework. Rationalization of
superatomic clusters via useful concepts
Alvaro Muñoz-Castro
Poster 60
Theoretical study of the energy of interaction
cation-π between Argentivorous and Ag+
Carolina Olea U., Álvaro Muñoz-Castro
Poster 61
Validation of models for molecular dynamics
studies of non conventional DNA self
assembled nanostructures using the force field
CHARMM 27
Daniela Barragán, Miguel Angel Mendez, Wilian Bravo
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
20
Poster 62
Morphological study of gold nanoparticles
adsorbed on HOPG using Atomic Force
Acoustic Microscopy
Eduardo E. Jeraldo, Ramiro Arratia-Perez and Daniela
A. Geraldo
Poster 63
Experimental and Theoretical Description of
the Superoxide Anion Radical Spin Trapping
Reaction
Germán Barriga González, Eduardo Chamorro, Claudio
Olea-Azar and Pablo Jaque
Poster 64
The Epic finding of the Global Minimum:
Genetic Algorithms using suggested
population
Juan José Torres Vega, María Joaquina Beltrán,
Alejandro Vasquez, William Tiznado
Poster 65
Interaction of Chalcones with CT-DNA by
spectrophotometric titration and theoretical
simulations
Roberto Lopez-Castro, Eduardo Schott, Rodrigo
Ramirez-Tagle, Carlos Escobar, Ximena Zarate
Poster 66
MRI contrast agents interacting with water
molecules: hierarchical clustering method for
molecular dynamics data analysis
L. Guzzardil, V.D. Hierro, F. J. Torres, S. Vaca, and
M.A. Mendez
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
21
Poster 67
Computational study of the complexation of
metals ions with poly(amidoamine) PAMAM
G0 dendrimers
M. Zúñiga, M. B. Camarada, J. Alzate-Morales, L. S.
Santos
Poster 68
Coulomb Fission of Na8+q Multicharged
Cluster
R. Donoso, C. Cárdenas, and P. Fuentealba
Poster 69
Supramolecular assemblies of phenyl-pyridyltriazolopyridine and DM-β-cyclodextrin as
chemosensor in aqueous solution
Carolina Jullian, Samuel Fernández-Sandoval, Cristian
Celis-Barros, Belén Abarca, and Gerald Zapata-Torres
Poster 70
Theoretical study of the tautomerization
mechanism on DNA bases: a reaction force
analysis
Rodrigo Navarro-Toro, Oscar Donoso-Tauda, Diana
Yepes, Pablo Jaque
Poster 71
Visualizing hydrogen bonds via magnetically
induced currents
H. A. Villavicencio, Tania Oportus, Luis Alvarez-Thon
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
22
Poster 72
Conformational preferences of free and
tubulin-bound epothilones as a source of
structural information about their biological
activity
Verónica A. Jiménez
Poster 73
How important is the conformation of
sulfonylureas to explain the inhibition of
AHAS: A theoretical study
Gonzalo A. Jaña, Fabiola E. Medina, Eduardo J.
Delgado
Poster 74
DFT study on the relative stabilities of
substituted ruthenacyclobutane intermediates
involved in olefin cross-metathesis reactions
and their interconvertion pathways
Katherine Paredes-Gil, Xavier Solans-Monfort, Luis
Rodriguez-Santiago, Mariona Sodupe, Pablo Jaque
Poster 75
Study of models for the structure of
Ecuadorian crude oil
Sara Vaca, Miguel Angel Méndez, Robert Cazar
Poster 76
Hv1 Proton channel modeling using ab-initio
molecular dynamics
German Miño, Carlos Bustos, Walter Orellana, Danilo
Gonzalez
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
23
Poster 77
(R)-2-Hydroxyisocaproyl-CoA Dehydratase:
Why using radicals as intermediates?
Sebastián Miranda-Rojas, Alejandro Toro-Labbé,
Johannes Kästner
Poster 78
Synthesis and Photoelectrochemical Analysis
of Nt-TiO2 Prussian Blue nanocomposite
Diego P. Oyarzún, Eduardo C. Muñoz, Ricardo E.
Marotti
Poster 79
Theoretical evidence for the formation of a
complex between Perfluoooctanate Sulfonate
and Vitamin B12
F. Javier Torres, Valeria Ochoa-Herrera, Miguel A.
Mendez, and Cesar H. Zambrano
Poster 80
Solubilization of unilamellar vesicles by
sucrose esters. A fluorescence and molecular
dynamic studies
Anakenna Ortega, Cristian Celis-Barros, Gerald ZapataTorres, Germán Günther
Punta de Tralca, October 13-16, 2014
9th WCCMS Chile 2014
Punta de Tralca, October 13-16, 2014