Search

Now showing items 1-2 of 2

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 ...

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 ...