Vytautas Gapsys

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  • 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 
  • 2016 | Journal Article
    ​ ​Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation Scan​
    Gapsys, V. ; Michielssens, S.; Seeliger, D. & de Groot, B. L. ​ (2016) 
    Angewandte Chemie. International Edition, 55(26) pp. 7364​-7368​.​ DOI: https://doi.org/10.1002/anie.201510054 
    ​Details  DOI 
  • 2016 | Journal Article
    ​ ​Insights from the First Principles Based Large Scale Protein Thermostability Calculations​
    Gapsys, V. ; Michielssens, S.; Seeliger, D. & de Groot, B. L. ​ (2016) 
    Biophysical Journal, 110(3) pp. 368a​.​ DOI: https://doi.org/10.1016/j.bpj.2015.11.1985 
    ​Details  DOI 
  • 2012 | Journal Article
    ​ ​Non-Equilibrium Free Energy Calculations for Ligand Optimization​
    Gapsys, V. ; Seeliger, D. & de Groot, B. L. ​ (2012) 
    Biophysical Journal, 102(3) pp. 40a​.​ DOI: https://doi.org/10.1016/j.bpj.2011.11.249 
    ​Details  DOI 
  • 2012 | Journal Article
    ​ ​New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations​
    Gapsys, V. ; Seeliger, D. & de Groot, B. L. ​ (2012) 
    Journal of Chemical Theory and Computation, 8(7) pp. 2373​-2382​.​ DOI: https://doi.org/10.1021/ct300220p 
    ​Details  DOI 

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