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Estimation of binding free energies with Monte Carlo atomistic simulations and enhanced sampling

Gilabert Navarro, Joan Francesc (Date of defense: 2020-07-22)

The 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 ...

Mapping biophysics through enhanced Monte Carlo techniques

Cabeza de Vaca López, Israel (Date of defense: 2015-12-16)

This 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 ...