Exploració per tema "Binding free energy"
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Estimation of binding free energies with Monte Carlo atomistic simulations and enhanced sampling
(Universitat Politècnica de Catalunya, 2020-07-22)
Tesi
Accés obertThe advances in computing power have motivated the hope that computational methods can accelerate the pace of drug discovery pipelines. For this, fast, reliable and user-friendly tools are required. One of the fields that ... -
Updates to the Integrated Protein–Protein Interaction Benchmarks: Docking Benchmark Version 5 and Affinity Benchmark Version 2
(Elsevier, 2015-09-25)
Article
Accés obertWe present an updated and integrated version of our widely used protein–protein docking and binding affinity benchmarks. The benchmarks consist of non-redundant, high-quality structures of protein–protein complexes along ...