ENGMOL - Enginyeria Molecular
Desenvolupament d'algorismes per a la simulació del comportament de sistemes moleculars i macromoleculars. Predicció de les propietats físico-químiques de les molècules i materials. Enginyeria de proteïnes in silico. Disseny assistit per ordinador de molècules bioactives. Anàlisi de diversitat molecular i disseny de biblioteques combinatòries.
Desarrollo de algoritmos para la simulación del comportamiento de sistemas moleculares y macromoleculares. Predicción de les propiedades físico-químicas de las moléculas y materiales. Ingeniería de proteínas in silico. Diseño asistido por ordenador de moléculas bioactivas. Análisis de diversidad molecular y diseño de bibliotecas combinatorias.
Development of new algorithms for the simulation of molecular and macromolecular systems behaviour. Assessment of the fisico-chemical properties of molecules and materials. Protein engineering in silico. Computer aided design of biactive molecules. Molecular diversity analysis and design of combinatorial libraries.
Development of new algorithms for the simulation of molecular and macromolecular systems behaviour. Assessment of the fisico-chemical properties of molecules and materials. Protein engineering in silico. Computer aided design of biactive molecules. Molecular diversity analysis and design of combinatorial libraries.
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Recent Submissions
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Mercury-induced dark-state instability and photobleaching alterations of the visual G-protein coupled receptor rhodopsin
(2014-07-01)
Article
Restricted access - publisher's policyMercuric compounds were previously shown to affect the visual phototransduction cascade, and this could result in vision impairment. We have analyzed the effect of mercuric chloride on the structure and stability of the ... -
Conformational diversity in contryphans from conus venom: Cis-trans isomerisation and aromatic/proline interactions in the 23-membered ring of a 7-residue peptide disulfide loop
(2013-11-05)
Article
Restricted access - publisher's policyConformational diversity or “shapeshifting” in cyclic peptide natu- ral products can, in principle, confer a single molecular entity with the proper- ty of binding to multiple receptors. Conformational equilibria have ... -
Amygdalin analogues inhibit INF-gamma signalling reducing inflammatory response in human keratinocytes (HaCat)
(2013-12-02)
Article
Restricted access - publisher's policyPeptide T (PT), an octapeptide fragment located in the V2 region of the HIV-1 gp120- coating protein, appears to be bene fi cial in the treatment of psoriasis. Our previous investigations suggest that keratinocytes ... -
Computational study of substrates and mediators features of lacasses
(2013-06-10)
Article
Restricted access - publisher's policyLaccases are enzymes of the family multicopper oxidases, being widely used for biotechnological applications (Canas & Camarero, 2010). The enzymes’ catalytic cycle consists of the oxidation of the substrate with the ... -
Molecular determinants of the bacterial resistance to fluoroquinolones: A computational study
(2013-06-13)
Article
Open AccessAbstract: Quinolones constitute a large class of antibacterial agents whose action is mediated through the formation of a ternary complex with DNA and either, DNA Gyrase or topoisomerase IV, resulting in the inhibition ... -
Synthesis, Langmuir and Langmuir-Blodgett films of a calix[7]arene ethyl ester. AFM characterization, subphase influence and molecular modelling
(Elsevier, 2012-05-05)
Article
Restricted access - publisher's policyCalixarenes are promising compounds to be used as ionophores and for molecular recognition. Their ability to form Langmuir and Langmuir–Blodgett (LB) films is of great interest in order to obtain small sensor devices which ... -
Randomized tree construction algorithm to explore energy landscapes
(2011-12)
Article
Open AccessWe report in the present work a new method for exploring conformational energy landscapes. The method, called T-RRT, combines ideas from statistical physics and robot path planning algorithms. A search tree is constructed ...
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