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Material Type: Artigo
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A new paradigm for molecular dynamics databases: the COVID-19 database, the legacy of a titanic community effortBeltrán, Daniel ; Hospital Gasch, Adam ; Gelpí Buchaca, Josep Lluís ; Orozco López, Modesto2023-01Texto completo disponível |
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Material Type: Artigo
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Lenalidomide Stabilizes Protein-Protein Complexes by Turning Labile Intermolecular H-Bonds into Robust InteractionsMiñarro Lleonar, Marina ; Bertran-Mostazo, Andrea ; Duro Gómez, Jorge ; Barril Alonso, Xavier ; Juárez Jiménez, JordiAmerican Chemical Society 2023-04Texto completo disponível |
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Material Type: Artigo
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Small obstacle in a large polar flockCodina, Joan ; Mahault, Benoît ; Dobnikar, Jure ; Pagonabarraga Mora, Ignacio ; Shi, Xia-qing ; Chaté, HuguesAmerican Physical Society 2022-05Texto completo disponível |
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Material Type: Artigo
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Molecular dynamics simulations of an alfa-synuclein NAC domain fragment with a ff14IDPSFF IDP-specific force field suggest beta-sheet intermediate states of fibrillationPrivat, Cristian ; Madurga Díez, Sergio ; Mas i Pujadas, Francesc ; Rubio Martínez, JaimeRoyal Society of Chemistry 2022-07Texto completo disponível |
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Material Type: Artigo
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Size-Pore-Dependent Methanol Sequestration from Water-Methanol Mixtures by an Embedded Graphene SlitBellido Peralta, Roger ; Leoni, Fabio ; Calero Borrallo, Carles ; Franzese, GiancarloMDPI 2023-04Texto completo disponível |
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Material Type: Artigo
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Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitorsGranadino Roldán, José M ; Mey, Antonia S. J. S ; Pérez González, Juan J ; Bosisio, Stefano ; Rubio Martínez, Jaime ; Michel, JulienPublic Library of Science (PLoS) 2019-03Texto completo disponível |
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Material Type: Artigo
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Exploring optimal graphene slit-pore width for the physical separation of water-methanol mixtureBellido Peralta, Roger ; Leoni, Fabio ; Calero Borrallo, Carles ; Franzese, GiancarloElsevier B.V 2023-10Texto completo disponível |
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Material Type: Artigo
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The Optimal Permeation of Cyclic Boronates to Cross the Outer Membrane via the Porin PathwayMarco Tuveri, Gian ; Ceccarelli, Matteo ; Pira, Alessandro ; Bodrenko, Igor V2022-06Texto completo disponível |
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Material Type: Artigo
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Fragment Dissolved molecular dynamics: A systematic and efficient method to locate binding sitesPrivat-Contreras, Cristian ; Granadino Roldán, José M ; Bonet, Jordi ; Santos Tomas, M ; Pérez González, Juan J ; Rubio Martínez, JaimeRoyal Society of Chemistry 2020-12Texto completo disponível |
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Material Type: Artigo
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Unfolding the prospects of computational (bio)materials modellingSevink, Geert Jan Agur ; Liwo, Adam ; Asinari, Pietro ; MacKernan, Donal ; Milano, Giuseppe ; Pagonabarraga Mora, IgnacioAmerican Institute of Physics 2020-09Texto completo disponível |