Sfoglia per Rivista THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS
All-Atom simulations disclose how cytochrome reductase reshapes the substrate access/egress routes of its partner cyp450s
2020-01-01 Ritacco, I.; Saltalamacchia, A.; Spinello, A.; Ippoliti, E.; Magistrato, A.
Allosteric Cross-Talk among Spike’s Receptor-Binding Domain Mutations of the SARS-CoV-2 South African Variant Triggers an Effective Hijacking of Human Cell Receptor
2021-01-01 Spinello, A.; Saltalamacchia, A.; Borisek, J.; Magistrato, A.
Boosting Ensemble Refinement with Transferable Force-Field Corrections: Synergistic Optimization for Molecular Simulations
2024-01-01 Gilardoni, Ivan; Fröhlking, Thorben; Bussi, Giovanni
Candidate Binding Sites for Allosteric Inhibition of the SARS-CoV-2 Main Protease from the Analysis of Large-Scale Molecular Dynamics Simulations
2021-01-01 Carli, M.; Sormani, G.; Rodriguez Garcia, A.; Laio, A.
Deciphering the Molecular Terms of Arp2/3 Allosteric Regulation from All-Atom Simulations and Dynamical Network Theory
2021-01-01 Laporte, S.; Magistrato, A.
Entropy-Suppressed Ferroelectricity in Hybrid Lead-Iodide Perovskites
2015-01-01 Filippetti, Alessio; Delugas, Pietro Davide; Saba, Maria Ilenia; Mattoni, Alessandro
Free Energy Landscape of GAGA and UUCG RNA Tetraloops
2016-01-01 Bottaro, Sandro; Banáš, P.; Šponer, J.; Bussi, Giovanni
Is the Rigidity of SARS-CoV-2 Spike Receptor-Binding Motif the Hallmark for Its Enhanced Infectivity? Insights from All-Atom Simulations
2020-01-01 Spinello, A.; Saltalamacchia, A.; Magistrato, A.
Model Folded Hydrophobic Polymers Reside in Highly Branched Voids
2022-01-01 Azizi, K.; Laio, A.; Hassanali, A.
Molecular Basis of SARS-CoV-2 Nsp1-Induced Immune Translational Shutdown as Revealed by All-Atom Simulations
2021-01-01 Borisek, J.; Spinello, A.; Magistrato, A.
Molecular Dynamics Simulations Reveal an Interplay between SHAPE Reagent Binding and RNA Flexibility
2018-01-01 Mlýnský, Vojtěch; Bussi, Giovanni
Single or multiple access channels to the CYP450s active site? An answer from free energy simulations of the human aromatase enzyme
2017-01-01 Magistrato, A.; Sgrignani, J.; Krause, R.; Cavalli, A
Spontaneously Forming Dendritic Voids in Liquid Water Can Host Small Polymers
2019-01-01 Ansari, N.; Laio, A.; Hassanali, A.
The Subtle Trade-Off between Evolutionary and Energetic Constraints in Protein-Protein Interactions
2019-01-01 Marchetti, F.; Capelli, R.; Rizzato, F.; Laio, A.; Colombo, G.
Temperature Evolution of Methylammonium Trihalide Vibrations at the Atomic Scale
2016-01-01 Mattoni, A; Filippetti, A.; Saba, M. I.; Caddeo, C.; Delugas, Pietro Davide
Thermally Activated Point Defect Diffusion in Methylammonium Lead Trihalide: Anisotropic and Ultrahigh Mobility of Iodine
2016-01-01 Delugas, Pietro Davide; Caddeo, C.; Filippetti, A.; Mattoni, A.
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