Vytautas Gapsys

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  • 2022 | Journal Article | 
    ​ ​Chemical Space Exploration with Active Learning and Alchemical Free Energies​
    Khalak, Y.; Tresadern, G.; Hahn, D. F.; de Groot, B. L.   & Gapsys, V. ​ (2022) 
    Journal of Chemical Theory and Computation, art. acs.jctc.2c00752​.​ DOI: https://doi.org/10.1021/acs.jctc.2c00752 
    ​Details  DOI 
  • 2020 | Journal Article | 
    ​ ​Large scale relative protein ligand binding affinities using non-equilibrium alchemy​
    Gapsys, V. ; Pérez-Benito, L.; Aldeghi, M.; Seeliger, D.; van Vlijmen, H.; Tresadern, G. & de Groot, B. L. ​ (2020) 
    Chemical Science, 11(4) pp. 1140​-1152​.​ DOI: https://doi.org/10.1039/C9SC03754C 
    ​Details  DOI 
  • 2020 | Journal Article | 
    ​ ​Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software​
    Khalak, Y.; Tresadern, G.; de Groot, B. L.   & Gapsys, V. ​ (2020) 
    Journal of Computer-Aided Molecular Design, 35(1) pp. 49​-61​.​ DOI: https://doi.org/10.1007/s10822-020-00359-1 
    ​Details  DOI 

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Contributor:  Tresadern, Gary

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https://publications.goettingen-research-online.de URI: /cris/rp/rp05789
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