Publicacións en colaboración con investigadores/as de University of Bristol (85)

2023

  1. Free energy along drug-protein binding pathways interactively sampled in virtual reality

    Scientific Reports, Vol. 13, Núm. 1

  2. Interactive molecular dynamics in virtual reality for modelling materials and catalysts

    Journal of Molecular Graphics and Modelling, Vol. 125

  3. Martini 3 Coarse-Grained Force Field for Cholesterol

    Journal of chemical theory and computation, Vol. 19, Núm. 20, pp. 7387-7404

2022

  1. Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds

    ACS Earth and Space Chemistry, Vol. 6, Núm. 1, pp. 207-217

  2. Group VR experiences can produce ego attenuation and connectedness comparable to psychedelics

    Scientific Reports, Vol. 12, Núm. 1

  3. Martini 3 Coarse-Grained Force Field: Small Molecules

    Advanced Theory and Simulations, Vol. 5, Núm. 1

  4. The emerging potential of interactive virtual reality in drug discovery

    Expert Opinion on Drug Discovery, Vol. 17, Núm. 7, pp. 685-698

2021

  1. A community-powered search of machine learning strategy space to find NMR property prediction models

    PLoS ONE, Vol. 16, Núm. 7 July

  2. AutoMeKin2021: An open-source program for automated reaction discovery

    Journal of Computational Chemistry, Vol. 42, Núm. 28, pp. 2036-2048

  3. ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 8, pp. 4901-4912

  4. Discovery of SARS-CoV-2 Mpropeptide inhibitors from modelling substrate and ligand binding

    Chemical Science, Vol. 12, Núm. 41, pp. 13686-13703

  5. Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists

    Journal of Chemical Physics, Vol. 155, Núm. 15

  6. Martini 3: a general purpose force field for coarse-grained molecular dynamics

    Nature Methods, Vol. 18, Núm. 4, pp. 382-388

  7. Nonadiabatic Kinetics in the Intermediate Coupling Regime: Comparing Molecular Dynamics to an Energy-Grained Master Equation

    Journal of Physical Chemistry A, Vol. 125, Núm. 16, pp. 3473-3488

  8. Visual Continuity of Protein Secondary Structure Rendering: Application to SARS-CoV-2 Mpro in Virtual Reality

    Frontiers in Computer Science, Vol. 3

2020

  1. Cloud computing for climate modelling: Evaluation, challenges and benefits

    Computers, Vol. 9, Núm. 2, pp. 1-19

  2. Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes

    Journal of Chemical Information and Modeling, Vol. 60, Núm. 12, pp. 6344-6354

  3. IMPRESSION-prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy

    Chemical Science, Vol. 11, Núm. 2, pp. 508-515

  4. Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease

    Journal of Chemical Information and Modeling, Vol. 60, Núm. 12, pp. 5803-5814

  5. Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

    PLoS ONE, Vol. 15, Núm. 3