Efficient free energy and enhanced sampling calculations of protein-protein interactions

Chris Oostenbrink
University of Natural Resources and Applied Life Sciences Vienna (BOKU Wien)
Institute for Molecular Modeling and Simulation

VSC project / type: 70871 / funded

VSC-3 / status: 2016-03-03 - 2019-02-04 / finished

Publications:

  • Perthold Jan Walther, Oostenbrink Chris
    Accelerated Enveloping Distribution Sampling: Enabling Sampling of Multiple End States while Preserving Local Energy Minima
    JOURNAL OF PHYSICAL CHEMISTRY B 122, 5030 (2018)

  • Perthold Jan Walther, Oostenbrink Chris
    Simulation of Reversible Protein-Protein Binding and Calculation of Binding Free Energies Using Perturbed Distance Restraints
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13, 5697 (2017)



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