Publicacións en colaboración con investigadores/as de University of Bristol (11)

2023

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

    Scientific Reports, Vol. 13, Núm. 1

  2. Martini 3 Coarse-Grained Force Field for Cholesterol

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

2022

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

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

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

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

2021

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

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

2020

  1. 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

  2. Narupa iMD: A VR-Enabled Multiplayer Framework for Streaming Interactive Molecular Simulations

    ACM SIGGRAPH 2020 Immersive Pavilion, SIGGRAPH 2020

  3. Resolving Donor–Acceptor Interfaces and Charge Carrier Energy Levels of Organic Semiconductors with Polar Side Chains

    Advanced Functional Materials, Vol. 30, Núm. 46

  4. Sex and Ontogenetic Variation in the Crest of Numida meleagris: Implications for Crested Vertebrates

    Anatomical Record, Vol. 303, Núm. 4, pp. 1018-1034

  5. Titratable Martini model for constant pH simulations

    Journal of Chemical Physics, Vol. 153, Núm. 2

2019

  1. Sharing Data from Molecular Simulations

    Journal of Chemical Information and Modeling