Browsing by Author "Torras Costa, Juan"
Now showing items 1-20 of 39
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2nd International Conference on Peptide Materials for Biomedicine and Nanotechnology : PepMat 2016, Barcelona, 14-16 March 2016 : book of abstracts
(2016)
Conference report
Open Access -
Ab initio cluster model study of geometry and bonding character of atomic nitrogen chemisorbed on the Cu(100) and Ag(100) surfaces
(1997-03-10)
Article
Restricted access - publisher's policyThe chemisorption of atomic nitrogen on the four-fold site Cu(100) and Ag(100) surfaces has been modeled by Cu5N, AgsN and Cu41N cluster models. For these clusters, ab initio Hartree Fock electronic wave functions have ... -
Chemisorption of molecular oxygen on Cu(1 0 0): a Hartree¿Fock and density functional study
(2001-02-20)
Article
Restricted access - publisher's policyThe interaction of molecular oxygen with the Cu(1 0 0) surface has been studied by using both Hartree–Fock and density functional methods in the framework of the cluster model approach. In this study, we have used the ... -
Close contacts at the interface: Experimental-computational synergies for solving complexity problems
(de Gruyter, 2018-02-15)
Part of book or chapter of book
Restricted access - publisher's policyThe study of material science has been long devoted to the disentanglement of bulk structures which mainly entails finding the inner structure of materials. That structure is accountable for a major portion of materials’ ... -
Cluster model study of the chemisorption of atomic carbon on Si(100) surfaces
(1997-02-02)
Article
Restricted access - publisher's policyStructural parameters for chemisorption of atomic carbon above a Si(100) surface have been obtained through a Si35H 32 cluster model and a MINDO/3 hamiltonian. The most stable position has been found to be the bridge one ... -
Conformational preferences of proline analogues with a fused benzene ring
(2010-09-16)
Article
Restricted access - publisher's policyThe intrinsic conformational preferences of indoline-2-carboxylic acid (Inc) and its R-methylated derivative (RMeInc) have been investigated using quantum mechanical calculations. Specifically, the behavior of ... -
Density functional study of atomic nitrogen and oxygen chemisorption on model clusters simulating the Cu and Ag ( 100) surfaces
(1997-05-23)
Article
Restricted access - publisher's policyDensity functional calculations which explicitly use the density gradient type nonlocal corrections to exchange and correlation are reported for the adsorption of atomic nitrogen and oxygen on the four-fold sites of (100) ... -
Effects of ring contraction on the conformational preferences of a-substituted proline analogs
(2012-03-01)
Article
Restricted access - publisher's policyThe structural consequences derived from the incorporation of either a methyl or a phenyl group at the a carbon of proline were recently investigated by quantum mechanical calculations (J Org Chem 2008, 73, 3418). In ... -
Examining the compatibility of collagen and a polythiophene derivative for the preparation of bioactive platforms
(2015-01-09)
Article
Open AccessFundamental characteristics of bioactive platforms based on biocomposites of poly(3,4-ethylenedioxythiophene) (PEDOT) and collagen, named P(EDOT:CLG), have been examined using an experimental–computational approach. The ... -
Expanding the limits of amide-triazole isosteric substitution in bisamide-based physical gels
(Royal Society of Chemistry (RSC), 2019-01-01)
Article
Open AccessGelation of organic solvents using N,N0-((1S,2S)-cyclohexane-1,2-diyl)didodecanamide (C12–Cyc) is driven by its self-assembly via antiparallel hydrogen bonds and van der Waals intermolecular interactions. In this work we ... -
Field-Induced Transport in Sulfonated Poly(styrene-co-divinylbenzene) Membranes
(American Chemical Society (ACS), 2010-12-06)
Article
Open AccessAtomistic simulations have been carried to investigate electric field induced transport of hydronium ions in a sulfonated poly(styrene-co-divinylbenzene) membrane. In order to provide a good description of this cross-linked ... -
Hydrogels for flexible and compressible free standing cellulose supercapacitors
(Elsevier, 2019-09-01)
Article
Restricted access - publisher's policyCellulose-based supercapacitors display important advantages in comparison with devices fabricated with other materials, regarding environmental friendliness, flexibility, cost and versatility. Recent progress in the field ... -
Incorporation of deMon2k as a new parallel quantum mechanical code for the PUPIL system
(2010-11-15)
Article
Open AccessThe PUPIL system is a combination of software and protocols for the systematic linkage and interoperation of molecular dynamics and quantum mechanics codes to perform QM/MD (sometimes called QM/MM) calculations. The ... -
Influence of the surrounding environment in re-naturalized ß-barrel membrane proteins
(2018-03-01)
Article
Restricted access - publisher's policy© 2017 Elsevier B.V. Outer-membrane porins are currently being used to prepare bioinspired nanomembranes for selective ion transport by immobilizing them into polymeric matrices. However, the fabrication of these ... -
Ion-ion repulsions and charge-shielding effects dominate the permeation mechanism through the OmpF porin channel
(American Chemical Society (ACS), 2018-01-01)
Article
Open Access -
Key building block of photoresponsive biomimetic systems
(2011-02-10)
Article
Restricted access - publisher's policyThe conformational, electrical, and optical intrinsic properties of L-phenylazophenylalanine (L-PAP), a nonproteinogenic photoresponsive amino acid used to modulate the binding affinity and activity of peptides and ... -
Massive quantum regions for simulations on bio-nanomaterials: synthetic ferritin nanocages
(2018-02-01)
Article
Open AccessQM/MM molecular dynamics simulations on the 4His-DC* protein cage have been performed using multiple active zones (up to 86 quantum regions). The regulation and nanocage stability exerted by the divalent transitionmetal ... -
Mechanistic insights into the reaction of chlorination of tryptophan catalyzed by tryptophan 7-halogenase
(Macmillan Publishers, 2017-12-12)
Article
Open AccessTryptophan 7-halogenase catalyzes chlorination of free tryptophan to 7-chlorotryptophan, which is the first step in the antibiotic pyrrolnitrin biosynthesis. Many biologically and pharmaceutically active natural products ... -
Modeling the Structural and Electronic Properties of an Optically Active Regioregular Polythiophene
(2010-06-03)
Article
Restricted access - publisher's policyA comprehensive theoretical study about the structural and electronic molecular properties of the optically active regioregular poly[(R)-3-(4-(4-ethyl-2-oxazolin-2-yl)phenyl)thiophene] and its model oligomers has been ... -
Molecular dynamics study on the Apo- and Holo-forms of 5-lipoxygenase
(2017-09-07)
Article
Open AccessLipoxygenases (LOXs) are nonheme iron-containing enzymes catalyzing the dioxygenation of polyunsaturated fatty acids. LOX catalytic activity depends on the presence of iron in the active site and the iron removal is also ...
