Hasil Pencarian - Vytautas Gapsys

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  1. 1
    On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size

    On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size oleh Vytautas Gapsys, Bert L de Groot

    Diterbitkan 2020-08-01
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  2. 2
    Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'

    Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' oleh Vytautas Gapsys, Bert L de Groot

    Diterbitkan 2019-06-01
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  3. 3
    Predicting Kinase Inhibitor Resistance: Physics-Based and Data-Driven Approaches

    Predicting Kinase Inhibitor Resistance: Physics-Based and Data-Driven Approaches oleh Matteo Aldeghi, Vytautas Gapsys, Bert L. de Groot

    Diterbitkan 2019-08-01
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  4. 4
    Accurate Estimation of Ligand Binding Affinity Changes upon Protein Mutation

    Accurate Estimation of Ligand Binding Affinity Changes upon Protein Mutation oleh Matteo Aldeghi, Vytautas Gapsys, Bert L. de Groot

    Diterbitkan 2018-12-01
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  5. 5
    Mapping the conformational dynamics and pathways of spontaneous steric zipper Peptide oligomerization.

    Mapping the conformational dynamics and pathways of spontaneous steric zipper Peptide oligomerization. oleh Dirk Matthes, Vytautas Gapsys, Venita Daebel, Bert L de Groot

    Diterbitkan 2011-05-01
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  6. 6
    Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches

    Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches oleh Vytautas Gapsys, Ahmet Yildirim, Matteo Aldeghi, Yuriy Khalak, David van der Spoel, Bert L. de Groot

    Diterbitkan 2021-05-01
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  7. 7
    Automated relative binding free energy calculations from SMILES to ΔΔG

    Automated relative binding free energy calculations from SMILES to ΔΔG oleh J. Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L. de Groot, Vytautas Gapsys

    Diterbitkan 2023-04-01
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  8. 8
    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 oleh Tomas Bastys, Vytautas Gapsys, Hauke Walter, Eva Heger, Nadezhda T. Doncheva, Rolf Kaiser, Bert L. de Groot, Olga V. Kalinina

    Diterbitkan 2020-05-01
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  9. 9
    A litmus test for classifying recognition mechanisms of transiently binding proteins

    A litmus test for classifying recognition mechanisms of transiently binding proteins oleh Kalyan S. Chakrabarti, Simon Olsson, Supriya Pratihar, Karin Giller, Kerstin Overkamp, Ko On Lee, Vytautas Gapsys, Kyoung-Seok Ryu, Bert L. de Groot, Frank Noé, Stefan Becker, Donghan Lee, Thomas R. Weikl, Christian Griesinger

    Diterbitkan 2022-07-01
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