Search Results - Gapsys, V

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  1. 1
    Alchemical absolute protein-ligand binding free energies for drug design

    Alchemical absolute protein-ligand binding free energies for drug design by Khalak, Y, Tresadern, G, Aldeghi, M, Baumann, H. M, Mobley, D. L, de Groot, B. L, Gapsys, V

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  2. 2
    Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case

    Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case by Wieczór, Miłosz, Genna, Vito, Aranda, Juan, Badia, Rosa M., Gelpí, Josep Lluís, Gapsys, Vytautas, Groot, Bert L., Lindahl, Erik, Municoy, Martí, Hospital, Adam, Orozco, Modesto

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  3. 3
    Consistent Prediction of Mutation Effect on Drug Binding in HIV‑1 Protease Using Alchemical Calculations

    Consistent Prediction of Mutation Effect on Drug Binding in HIV‑1 Protease Using Alchemical Calculations by Bastys, Tomas, Gapsys, Vytautas, Doncheva, Nadezhda T, Kaiser, Rolf, de Groot, Bert L, Kalinina, Olga V

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    Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors

    Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors by Bastys, Tomas, Gapsys, Vytautas, Walter, Hauke, Heger, Eva, Doncheva, Nadezhda T, Kaiser, Rolf, de Groot, Bert L, Kalinina, Olga V

    Published in Retrovirology
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