about
Membrane-sensitive conformational states of helix 8 in the metabotropic Glu2 receptor, a class C GPCRInduced effects of sodium ions on dopaminergic G-protein coupled receptorsComplete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations.Amyloid-dependent triosephosphate isomerase nitrotyrosination induces glycation and tau fibrillation.High-throughput all-atom molecular dynamics simulations using distributed computing.Understanding molecular recognition by kinetic network models constructed from molecular dynamics simulations.A High-Throughput Steered Molecular Dynamics Study on the Free Energy Profile of Ion Permeation through Gramicidin A.Membrane lipids are key modulators of the endocannabinoid-hydrolase FAAH.Rapid Conformational Fluctuations of Disordered HIV-1 Fusion Peptide in Solution.On-the-Fly Learning and Sampling of Ligand Binding by High-Throughput Molecular Simulations.High throughput molecular dynamics for drug discovery.Thumbs down for HIV: domain level rearrangements do occur in the NNRTI-bound HIV-1 reverse transcriptase.Explicit solvent dynamics and energetics of HIV-1 protease flap opening and closing.Statistical analysis of global connectivity and activity distributions in cellular networks.Kinetic modulation of a disordered protein domain by phosphorylation.Insights from the energetics of water binding at the domain-ligand interface of the Src SH2 domain.High-Throughput Automated Preparation and Simulation of Membrane Proteins with HTMD.Detection of new biased agonists for the serotonin 5-HT2A receptor: modeling and experimental validation.Hybrid method coupling fluctuating hydrodynamics and molecular dynamics for the simulation of macromolecules.Fluctuating hydrodynamic modeling of fluids at the nanoscale.Computational modeling of an epidermal growth factor receptor single-mutation resistance to cetuximab in colorectal cancer treatment.Optimized Potential of Mean Force Calculations for Standard Binding Free Energies.An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware.Energetics of K+ permeability through Gramicidin A by forward-reverse steered molecular dynamics.Integrative Biology — the challenges of developing a collaborative research environment for heart and cancer modellingMachine Learning of Coarse-Grained Molecular Dynamics Force FieldsFoundations of dissipative particle dynamicsMultiscale modeling of liquids with molecular specificityEnergy controlled insertion of polar molecules in dense fluidsEmbedding molecular dynamics within fluctuating hydrodynamics in multiscale simulations of liquidsHigh-throughput molecular dynamics: the powerful new tool for drug discoveryVisualizing the Induced Binding of SH2-PhosphopeptideKinetic characterization of fragment binding in AmpC β-lactamase by high-throughput molecular simulationsPlayMolecule CrypticScout: Predicting Protein Cryptic Sites Using Mixed-Solvent Molecular SimulationsDeltaDelta neural networks for lead optimization of small molecule potencyPathwayMap: Molecular Pathway Association with Self-Normalizing Neural NetworksShape-Based Generative Modeling for de Novo Drug DesignA Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine LearningThe Aminotriazole Antagonist Cmpd-1 Stabilises a Distinct Inactive State of the Adenosine 2A ReceptorFrom Target to Drug: Generative Modeling for the Multimodal Structure-Based Ligand Design
P50
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P50
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onderzoeker
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հետազոտող
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Gianni de Fabritiis
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Gianni de Fabritiis
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Gianni de Fabritiis
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Gianni de Fabritiis
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Gianni de Fabritiis
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Gianni de Fabritiis
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Gianni de Fabritiis
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Gianni De Fabritiis
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Gianni de Fabritiis
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Gianni de Fabritiis
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Gianni de Fabritiis
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Gianni de Fabritiis
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P214
P106
P1153
22134417700
P214
P31
P496
0000-0003-3913-4877
P7859
viaf-305876616