Química Física
Fachbereich
Javier
Cerezo Bastida
Publikationen, an denen er mitarbeitet Javier Cerezo Bastida (15)
2021
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Ab Initio Partition Functions and Thermodynamic Quantities for the Molecular Hydrogen Isotopologues
Journal of Physical Chemistry A, Vol. 125, Núm. 41, pp. 9226-9241
2020
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On the Role of Entropy in the Stabilization of α-Helices
Journal of Chemical Information and Modeling, Vol. 60, Núm. 12, pp. 6523-6531
2019
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Energetic Self-Folding Mechanism in α-Helices
Journal of Physical Chemistry B, Vol. 123, Núm. 39, pp. 8186-8194
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Intraresidual Correlated Motions in Peptide Chains
Journal of Chemical Information and Modeling, Vol. 59, Núm. 11, pp. 4524-4527
2017
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Structure, Spectra, and DFT Simulation of Nickel Benzazolate Complexes with Tris(2-aminoethyl)amine Ligand
Inorganic Chemistry, Vol. 56, Núm. 6, pp. 3663-3673
2014
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Application of parallel blind docking with BINDSURF for the study of platinum derived compounds as anticancer drugs
PROCEEDINGS IWBBIO 2014: INTERNATIONAL WORK-CONFERENCE ON BIOINFORMATICS AND BIOMEDICAL ENGINEERING, VOLS 1 AND 2
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Erratum: Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures
Journal of Chemical Theory and Computation
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Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery
Journal of Molecular Modeling, Vol. 20, Núm. 9, pp. 1-8
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Rovibrational energies, partition functions and equilibrium fractionation of the CO2 isotopologues
Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 147, pp. 233-251
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Structure and spectroscopic properties of nickel benzazolate complexes with hydrotris(pyrazolyl)borate ligand
Inorganic Chemistry, Vol. 53, Núm. 11, pp. 5502-5514
2013
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Caracterización teórica de la acción de ácidos grasos y carotenoides en membranas y fotosistemas
Caracterización teórica de la acción de ácidos grasos y carotenoides en membranas y fotosistemas
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Conformational changes of β-carotene and zeaxanthin immersed in a model membrane through atomistic molecular dynamics simulations
Physical Chemistry Chemical Physics, Vol. 15, Núm. 17, pp. 6527-6538
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Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures
Journal of Chemical Theory and Computation, Vol. 9, Núm. 11, pp. 4947-4958
2012
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Antioxidant properties of β-carotene isomers and their role in photosystems: Insights from Ab initio simulations
Journal of Physical Chemistry A, Vol. 116, Núm. 13, pp. 3498-3506
2011
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Atomistic molecular dynamics simulations of the interactions of oleic and 2-hydroxyoleic acids with phosphatidylcholine bilayers
Journal of Physical Chemistry B, Vol. 115, Núm. 40, pp. 11727-11738