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1Academic Journal
المؤلفون: Beste Ozaydin, Carles Curutchet
المصدر: Frontiers in Molecular Biosciences, Vol 10 (2023)
مصطلحات موضوعية: photosynthetic light harvesting, pigment-protein complexes, cryptophytes, multiscale QM/MM models, exciton states, molecular dynamics, Biology (General), QH301-705.5
وصف الملف: electronic resource
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2Academic Journal
المؤلفون: Renato D. Cunha, Livia J. Ferreira, Ednilsom Orestes, Mauricio D. Coutinho-Neto, James M. de Almeida, Rogério M. Carvalho, Cleiton D. Maciel, Carles Curutchet, Paula Homem-de-Mello
المصدر: Computation, Vol 10, Iss 10, p 170 (2022)
مصطلحات موضوعية: naphthenic acids, molecular dynamics, MST-IEFPCM, log P, aggregation, solvation, Electronic computers. Computer science, QA75.5-76.95
وصف الملف: electronic resource
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3
المؤلفون: William J. Zamora Ramírez, Antonio Viayna, Silvana Pinheiro, Carles Curutchet, Laia Bisbal, Rebeca Ruiz, Clara Ràfols, F. Javier Luque
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المؤلفون: Valentin Maffeis, Elisabet Romero, Saeed Shareef, Luís Duarte, LUISA XIOMARA HALLADO ABAUNZA, Mariano Curti, Carles Curutchet
المصدر: Protein Science. 32
مصطلحات موضوعية: Molecular Biology, Biochemistry
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المؤلفون: William J. Zamora, Silvana Pinheiro, Antonio Viayna, Carles Curutchet, Laia Bisbal, Rebeca Ruiz, Clara Ràfols, F. Javier Luque
مصطلحات موضوعية: toluene/water partition coefficient, logP, SAMPL Challenges, Intramolecular hydrogen bonds
Relation: https://doi.org/10.5281/zenodo.7884698; https://doi.org/10.5281/zenodo.7884699; oai:zenodo.org:7884699
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المؤلفون: Beste Ozaydin, Carles Curutchet
مصطلحات موضوعية: Biochemistry, Molecular Biology, Structural Biology, Enzymes, Protein Trafficking, Proteomics and Intermolecular Interactions (excl. Medical Proteomics), Receptors and Membrane Biology, Signal Transduction, Structural Biology (incl. Macromolecular Modelling), Synthetic Biology, photosynthetic light harvesting, pigment-protein complexes, cryptophytes, multiscale QM/MM models, exciton states, molecular dynamics
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المصدر: Journal of Molecular Graphics and Modelling. 122:108460
مصطلحات موضوعية: Materials Chemistry, Physical and Theoretical Chemistry, Computer Graphics and Computer-Aided Design, Spectroscopy
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9
المصدر: Dipòsit Digital de la UB
Universidad de Barcelonaمصطلحات موضوعية: Bioquímica, Pharmacology, 0303 health sciences, Farmacologia, Rank (linear algebra), Implicit solvation, Solvatació, Thermodynamics, Solvation, 010402 general chemistry, 01 natural sciences, Integral equation, Biochemistry, Acid dissociation constant, 0104 chemical sciences, Computer Science Applications, Partition coefficient, 03 medical and health sciences, Square error, Drug Discovery, Octanol water partition, Physical and Theoretical Chemistry, 030304 developmental biology, Mathematics
وصف الملف: application/pdf
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10
المصدر: Journal of Computer-Aided Molecular Design
مصطلحات موضوعية: Octanols, Sulfonamides, Models, Statistical, Physical properties, Continuum solvation models, Computational Biology, Water, Dipeptides, MST model, Ligands, Article, Conformational study, Solubility, Solvation free energy, SAMPL7, Water-octanol log P, Humans, Quantum Theory, Thermodynamics, pKa, Computer Simulation, Software
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المؤلفون: Raimon Sabaté, Carles Curutchet, F. Javier Luque, Salomé Llabrés, Alba Espargaró, Sven J. Saupe
المساهمون: Institut de biochimie et génétique cellulaires (IBGC), Université Bordeaux Segalen - Bordeaux 2-Centre National de la Recherche Scientifique (CNRS), Department of Physical Chemistry and Institute of Biomedicine (IBUB), Faculty of Pharmacy, University of Barcelona
المصدر: Angewandte Chemie International Edition
Angewandte Chemie International Edition, Wiley-VCH Verlag, 2020, 59 (21), pp.8104-8107. ⟨10.1002/anie.201916630⟩
Dipòsit Digital de la UB
Universidad de Barcelonaمصطلحات موضوعية: Amyloid, Magnetic Resonance Spectroscopy, Prions, Polymers, 010402 general chemistry, Molecular mechanics, 01 natural sciences, Catalysis, Absorbance, Molecular dynamics, chemistry.chemical_compound, 03 medical and health sciences, Bathochromic shift, mental disorders, [CHIM]Chemical Sciences, Density Functional Theory, ComputingMilieux_MISCELLANEOUS, 030304 developmental biology, 0303 health sciences, Binding Sites, Chemistry, 010405 organic chemistry, Proteins, Congo Red, General Chemistry, Nuclear magnetic resonance spectroscopy, General Medicine, Amyloidosis, Congo red, 0104 chemical sciences, Polímers, Molecular Docking Simulation, Crystallography, Kinetics, Amiloïdosi, Colorants, Coloring matter, Proteïnes, Stoichiometry, Protein Binding
وصف الملف: application/pdf
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12
المساهمون: Universitat de Barcelona
المصدر: Recercat. Dipósit de la Recerca de Catalunya
instname
Dipòsit Digital de la UB
Universidad de Barcelonaمصطلحات موضوعية: Light, Implicit solvation, Physical and theoretical chemistry, Population, General Physics and Astronomy, Phycoerythrobilin, Protonation, Phycobiliproteins, Molecular Dynamics Simulation, 010402 general chemistry, Photochemistry, 01 natural sciences, Fluorescence, Pigments (Biologia), chemistry.chemical_compound, Phycocyanobilin, Phycobilins, 0103 physical sciences, Phycocyanin, Química física, Side chain, Química quàntica, Physical and Theoretical Chemistry, education, Bilin, education.field_of_study, 010304 chemical physics, Chemistry, Pigments (Biology), Hydrogen-Ion Concentration, Fluorescència, 0104 chemical sciences, Models, Chemical, Quantum Theory, Thermodynamics, Protons, Cryptophyta, Quantum chemistry
وصف الملف: application/pdf
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المؤلفون: Carles Curutchet, Silvana Pinheiro
المساهمون: Universitat de Barcelona
المصدر: Recercat. Dipósit de la Recerca de Catalunya
instname
Dipòsit Digital de la UB
Universidad de Barcelonaمصطلحات موضوعية: Protein Conformation, Molecular Dynamics Simulation, Molecular dynamics, Discrete dipole approximation, Ligands, 010402 general chemistry, 01 natural sciences, Fluorescence, Protein structure, Computational chemistry, 0103 physical sciences, Fluorescence Resonance Energy Transfer, Materials Chemistry, medicine, Humans, Dinàmica molecular, Physical and Theoretical Chemistry, Complexitat computacional, Serum Albumin, Binding Sites, 010304 chemical physics, Ligand, Chemistry, Intermolecular force, Ligands (Biochemistry), Stereoisomerism, Lligands (Bioquímica), Human serum albumin, Fluorescència, 0104 chemical sciences, Surfaces, Coatings and Films, Computational complexity, Transferència d'energia, Förster resonance energy transfer, Energy Transfer, Flurbiprofen, Models, Chemical, Energy transfer, Quantum Theory, Protein Binding, medicine.drug
وصف الملف: application/pdf
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المؤلفون: Carles Curutchet, Silvana Pinheiro, F. Javier Luque, Kilian German, William J. Zamora, Clara Ràfols
المصدر: Dipòsit Digital de la UB
Universidad de Barcelonaمصطلحات موضوعية: Bioquímica, Farmacologia, Octanols, Mean squared error, Implicit solvation, Molecular Conformation, Value (computer science), Thermodynamics, Solvation, 01 natural sciences, Biochemistry, Heterocyclic Compounds, 0103 physical sciences, Drug Discovery, Computer Simulation, Physical and Theoretical Chemistry, Mathematics, Pharmacology, 010304 chemical physics, Solvatació, Water, Partition of a set, 0104 chemical sciences, Computer Science Applications, Partition coefficient, 010404 medicinal & biomolecular chemistry, Square error, Octanol water partition, Solvents, Quantum Theory, Parametrization
وصف الملف: application/pdf
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المؤلفون: Benedetta Mennucci, Carles Curutchet
المساهمون: Universitat de Barcelona
المصدر: Dipòsit Digital de la UB
Universidad de Barcelona
Recercat. Dipósit de la Recerca de Catalunya
instnameمصطلحات موضوعية: Quantum chemical, Computational model, 010304 chemical physics, Chemistry, Physical and theoretical chemistry, Nanotechnology, General Chemistry, Molecular systems, 010402 general chemistry, 01 natural sciences, Fluorescència, Fluorescence, 0104 chemical sciences, Task (project management), 0103 physical sciences, Theoretical methods, Química física, Química quàntica, Biochemical engineering, Quantum chemistry
وصف الملف: application/pdf
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المؤلفون: Gregory D. Scholes, Filippo Lipparini, Lorenzo Cupellini, Carles Curutchet, Marina Corbella
المصدر: Dipòsit Digital de la UB
Universidad de Barcelonaمصطلحات موضوعية: Criptofàgids, Compostos complexos, Chemistry, Energy transfer, Phycobiliprotein, Organic Chemistry, Complex compounds, macromolecular substances, Photosynthesis, Analytical Chemistry, QM/MM, Pigment, visual_art, Phycocyanin, Biophysics, visual_art.visual_art_medium, sense organs, Pèptids, Cryptophagidae, Physical and Theoretical Chemistry, Antenna (radio), Peptides
وصف الملف: application/pdf
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المساهمون: Universitat de Barcelona
المصدر: Recercat. Dipósit de la Recerca de Catalunya
instname
Dipòsit Digital de la UB
Universidad de Barcelonaمصطلحات موضوعية: Materials Chemistry2506 Metals and Alloys, Materials science, Energy transfer, Physical and theoretical chemistry, Nanotechnology, Electronic energy transfer, 010402 general chemistry, 01 natural sciences, Biochemistry, 0103 physical sciences, Química física, Materials Chemistry, Química quàntica, Physical and Theoretical Chemistry, energy transfer, exciton dynamics, FRET, Computer Science Applications1707 Computer Vision and Pattern Recognition, Computational Mathematics, 010304 chemical physics, Computational mathematics, 0104 chemical sciences, Computer Science Applications, Transferència d'energia, Förster resonance energy transfer, Quantum chemistry
وصف الملف: application/pdf
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المؤلفون: Carles Curutchet, Andreana M. Rosnik
المصدر: Dipòsit Digital de la UB
Universidad de Barcelonaمصطلحات موضوعية: Chlorophyll, Light, Physical and theoretical chemistry, Light-Harvesting Protein Complexes, Brassica, Molecular Dynamics Simulation, Molecular mechanics, Spectral line, Molecular dynamics, Quantum mechanics, Fotosíntesi, Química física, Chlorophyll binding, Química quàntica, Photosynthesis, Physical and Theoretical Chemistry, Quantum, Plant Proteins, Chemistry, Chlorophyll A, Water, Spectral density, Protein Structure, Tertiary, Computer Science Applications, Water soluble, Llum, Quantum Theory, Quantum chemistry, Coherence (physics)
وصف الملف: application/pdf
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19
المساهمون: Computational Chemical Physics, Faculty of Science and Technology
المصدر: Dipòsit Digital de la UB
Universidad de Barcelona
Journal of chemical theory and computation, 11(10), 4825-4839. American Chemical Societyمصطلحات موضوعية: Models, Molecular, Time Factors, Quantum Monte Carlo, Green Fluorescent Proteins, Monte Carlo method, Thermal fluctuations, Electrons, Fluorescence, Molecular dynamics, Physical and Theoretical Chemistry, Computer Science Applications1707 Computer Vision and Pattern Recognition, Polarizability, IR-99641, Quantum mechanics, Química quàntica, Physics::Chemical Physics, Perturbation theory, Complexitat computacional, Chemistry, Chromophore, Fluorescència, Computer Science Applications, Computational complexity, Absorption, Physicochemical, Chemical physics, Quantum Theory, Density functional theory, Monte Carlo Method, Quantum chemistry, METIS-314600
وصف الملف: application/pdf
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المساهمون: Ministerio de Ciencia e Innovación (Espanya), Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recerca
المصدر: Dipòsit Digital de la UB
Universidad de Barcelona
© Journal of Chemical Theory and Computation, 2015, vol. 11, núm. 4, p. 1674-1682
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instnameمصطلحات موضوعية: Absorption spectroscopy, Medi ambient, Química de l'estat excitat, Electrons, Molecular dynamics, Molecular Dynamics Simulation, QM/MM, Cytosine, Physical and Theoretical Chemistry, Computer Science Applications1707 Computer Vision and Pattern Recognition, Polarizability, Teoria quàntica, Dinàmica molecular, Natural environment, Chemistry, Quàntums, Teoria dels, Polarization (waves), Computer Science Applications, Dipole, Excited state chemistry, Quantum theory, Excited state, Quantum Theory, Thermodynamics, Atomic physics, Excitation
وصف الملف: application/pdf
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