المؤلفون: Jean Deviers, Fabien Cailliez, Aurélien de la Lande, Daniel R. Kattnig

المصدر: Computational and Structural Biotechnology Journal, Vol 26, Iss , Pp 11-21 (2024)

مصطلحات موضوعية: Biotechnology, TP248.13-248.65

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S200103702300483XTest; https://doaj.org/toc/2001-0370Test

الوصول الحر: https://doaj.org/article/87774dc728c141db8768d3ca0847c22dTest

المؤلفون: Xiaojing Wu, Jérôme Hénin, Laura Baciou, Marc Baaden, Fabien Cailliez, Aurélien de la Lande

المصدر: Frontiers in Chemistry, Vol 9 (2021)

مصطلحات موضوعية: Marcus theory of electron transfer, reaction free energies, NADPH oxydase, molecular dynamics simulations (MD simulations), membrane protein, electron tunneling, Chemistry, QD1-999

وصف الملف: electronic resource

العلاقة: https://www.frontiersin.org/articles/10.3389/fchem.2021.650651/fullTest; https://doaj.org/toc/2296-2646Test

الوصول الحر: https://doaj.org/article/417f7f6dcf814cc5b7fbbdca620e392aTest

المؤلفون: Dennis R. Salahub, Sergei Yu. Noskov, Bogdan Lev, Rui Zhang, Van Ngo, Annick Goursot, Patrizia Calaminici, Andreas M. Köster, Aurelio Alvarez-Ibarra, Daniel Mejía-Rodríguez, Jan Řezáč, Fabien Cailliez, Aurélien de la Lande

المصدر: Molecules, Vol 20, Iss 3, Pp 4780-4812 (2015)

مصطلحات موضوعية: Quantum Mechanical/Molecular Mechanical, QM/MM, density functional theory, deMon2k software, biomolecular modeling, auxiliary DFT, double asymptotic expansion, constrained DFT, Organic chemistry, QD241-441

وصف الملف: electronic resource

العلاقة: http://www.mdpi.com/1420-3049/20/3/4780Test; https://doaj.org/toc/1420-3049Test

الوصول الحر: https://doaj.org/article/1d53c5b6ce0d467f975353ca8918df0bTest

المؤلفون: Aurélien de la Lande, Aurelio Alvarez-Ibarra, Karim Hasnaoui, Fabien Cailliez, Xiaojing Wu, Tzonka Mineva, Jérôme Cuny, Patrizia Calaminici, Luis López-Sosa, Gerald Geudtner, Isabelle Navizet, Cristina Garcia Iriepa, Dennis R. Salahub, Andreas M. Köster

المصدر: Molecules, Vol 24, Iss 9, p 1653 (2019)

مصطلحات موضوعية: QM/MM simulations, DFT, electron and nuclear dynamics, Organic chemistry, QD241-441

وصف الملف: electronic resource

العلاقة: https://www.mdpi.com/1420-3049/24/9/1653Test; https://doaj.org/toc/1420-3049Test

الوصول الحر: https://doaj.org/article/19533e8d49134635b184ea2901a19bf2Test

المؤلفون: Jean Deviers, Fabien Cailliez, Bernardo Zúñiga Gutiérrez, Daniel R. Kattnig, Aurélien de la Lande

المصدر: Physical Chemistry Chemical Physics. 24:16784-16798

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::f4b98ec85488f0f867f102f18d846e05Test
https://doi.org/10.1039/d1cp05804eTest

المؤلفون: Jean Deviers, Fabien Cailliez, Aurélien de la Lande, Daniel R. Kattnig

المصدر: The Journal of chemical physics. 156(2)

مصطلحات موضوعية: Birds, Cryptochromes, Magnetic Fields, Superoxides, Benzoquinones, Flavin-Adenine Dinucleotide, General Physics and Astronomy, Animals, Anisotropy, Free Radical Scavengers, Physical and Theoretical Chemistry, Oxidation-Reduction

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0b04fcd45d87f8dfd8213c349fe4fdfTest
https://pubmed.ncbi.nlm.nih.gov/35032990Test

المؤلفون: Laura Baciou, Aurélien de la Lande, Fabien Cailliez, Marc Baaden, Jérôme Hénin, Xiaojing Wu

المساهمون: Laboratoire de Chimie Physique (LCP), Université Paris-Sud - Paris 11 (UP11), Laboratoire de biochimie théorique [Paris] (LBT (UPR_9080)), Institut de biologie physico-chimique (IBPC (FR_550)), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Paris (UP), Laboratoire de Chimie-Physique (LCP), Université de Cocody, Laboratoire de Chimie Physique D'Orsay (LCPO), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

المصدر: Frontiers in Chemistry
Frontiers in Chemistry, Frontiers Media, 2021, 9, ⟨10.3389/fchem.2021.650651⟩
Frontiers in Chemistry, Vol 9 (2021)

مصطلحات موضوعية: [PHYS.PHYS.PHYS-BIO-PH]Physics [physics]/Physics [physics]/Biological Physics [physics.bio-ph], education, molecular dynamics simulations (MD simulations), 01 natural sciences, molecular simulation, 03 medical and health sciences, chemistry.chemical_compound, Electron transfer, tunnelling pathways, NADPH oxydase, 0103 physical sciences, Molecule, membrane protein, Heme, QD1-999, 030304 developmental biology, Original Research, 0303 health sciences, 010304 chemical physics, Marcus theory of electron transfer, Chemistry, Superoxide, Biological membrane, General Chemistry, Transmembrane protein, Marcus theory, Membrane, reaction free energies, Chemical physics, electron tunneling

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::abe2e0b65ea22bafd525c09c267579b8Test
https://pubmed.ncbi.nlm.nih.gov/34017816Test

المؤلفون: Xiaojing Wu (337665), Jérôme Hénin (160623), Laura Baciou (841193), Marc Baaden (236966), Fabien Cailliez (73525), Aurélien de la Lande (2474938)

مصطلحات موضوعية: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), Marcus theory of electron transfer, reaction free energies, NADPH oxydase, molecular dynamics simulations (MD simulations), membrane protein, electron tunneling

العلاقة: https://figshare.com/articles/dataset/Data_Sheet_1_Mechanistic_Insights_on_Heme-to-Heme_Transmembrane_Electron_Transfer_Within_NADPH_Oxydases_From_Atomistic_Simulations_docx/14533023Test

الإتاحة: https://doi.org/10.3389/fchem.2021.650651.s001Test

المؤلفون: Reese E. Jones, Omar M. Knio, Fabien Cailliez, Petros Koumoutsakos, Francesco Rizzi, Pascal Pernot, Georgios Arampatzis

المساهمون: Laboratoire de biochimie théorique [Paris] (LBT (UPR_9080)), Institut de biologie physico-chimique (IBPC (FR_550)), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Paris (UP), Institut de Chimie Physique (ICP), Institut de Chimie du CNRS (INC)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Istituto Italiano di Tecnologia (IIT), King Abdullah University of Science and Technology (KAUST), Computational Science and Engineering Laboratory (CSE Lab), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich)

المصدر: Uncertainty Quantification in Multiscale Materials Modeling ISBN: 9780081029411
Uncertainty Quantification in Multiscale Materials Modeling
Uncertainty Quantification in Multiscale Materials Modeling, Elsevier, pp.169-227, 2020, ⟨10.1016/B978-0-08-102941-1.00006-7⟩

مصطلحات موضوعية: Computer science, Calibration (statistics), media_common.quotation_subject, Scale (chemistry), Bayesian probability, Fidelity, 02 engineering and technology, 021001 nanoscience & nanotechnology, computer.software_genre, Bayesian inference, 01 natural sciences, Field (computer science), Reference data, 0103 physical sciences, Data mining, 010306 general physics, 0210 nano-technology, computer, ComputingMilieux_MISCELLANEOUS, [PHYS.PHYS.PHYS-DATA-AN]Physics [physics]/Physics [physics]/Data Analysis, Statistics and Probability [physics.data-an], Reliability (statistics), media_common

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b02bcdf18a6b02ff29c4aaa83c2f7d21Test
https://doi.org/10.1016/b978-0-08-102941-1.00006-7Test

المؤلفون: Ravi Agarwal, Jared A. Allison, Georgios Arampatzis, C. Bhave, Thomas Bligaard, Ramin Bostanabad, Brad L. Boyce, Fabien Cailliez, Jian Cao, Wei Chen, Rune Christensen, Amber D. Dressler, John M. Emery, Baskar Ganapathysubramanian, Ranjan Ganguli, Jiaying Gao, Mircea Grigoriu, Johann Guilleminot, Lijuan He-Bitoun, Karsten Wedel Jacobsen, Reese Jones, Omar Knio, Petros Koumoutsakos, Desiderio Kovar, Kurt Lejaeghere, Yang Li, Biao Liang, Dehao Liu, Wing Kam Liu, Turab Lookman, David L. McDowell, Pascal Pernot, Spencer Pfeifer, Francesco Rizzi, Balaji Sesha Sarath Pokuri, Carolyn C. Seepersad, Xuming Su, Laura P. Swiler, Aaron E. Tallman, Yuan Tian, Michael R. Tonks, Anh Tran, Dallas R. Trinkle, Anton van Beek, Yan Wang, Olga Wodo, X. Wu, Dezhen Xue, Hongyi Xu, Ruihao Yuan, Danielle Zeng, Y. Zhang

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::d7da5ae24bc6fc5b1808556f9fdb4455Test
https://doi.org/10.1016/b978-0-08-102941-1.01002-6Test