Metodologías para la predicción de propiedades conformacionales y dinámicas de macromoléculas biológicas en disolución

Abstract

This doctoral Thesis focuses mainly on the calculation of solution properties (radius of gyration, SAXS curves, diffusion, sedimentation, viscosity and rotation) of various types of macromolecules, from linear (bio)polymers to proteins. We have developed several theories and methods, including advances in computer science, in order to provide useful tools for the validation or structural determination of (bio) molecules. We have studied the wormlike model using advanced hydrodynamic and Monte Carlo methodologies, which predict the properties in solution of any wormlike polymer (DNA, polysaccharides, synthetic), regardless of its size or flexibility. It is also possible to obtain its conformational parameters (diameter, length and persistence length) from experimental properties. In addition, we designed a computational scheme using Brownian dynamics to calculate the properties of denatured, fully disordered and intrinsically disordered proteins.