Exploració per altres contribucions "Guallar i Tasies, Víctor"
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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 ... -
Mapping biophysics through enhanced Monte Carlo techniques
(Universitat Politècnica de Catalunya, 2015-12-16)
Tesi
Accés obertThis thesis is focused on the study of molecular interactions at the atomistic detail and is divided into one introductory chapter and four chapters referencing different problems and methodological approaches. All of them ... -
Quantum chemistry and conformational sampling meet together : a powerful approach to study and design metalloprotein reactivity
(Universitat Politècnica de Catalunya, 2016-12-19)
Tesi
Accés obertMetalloprotein are proteins containing metal ion cofactors. Compared to chemical catalysts, metalloproteins have a well-defined configuration around the active site which ensures higher specificity, selectivity and reaction ...