Molecular dynamics simulations can be used in combination with experimental techniques
to uncover the intricacies of biomolecular structure, dynamics, and the resulting interactions …

RNA plays a key role in numerous biological processes. Traditional experimental methods
have difficulties capturing the structure and dynamic conformation of RNA. Thus, Molecular …

Ribonucleic acid (RNA) molecules can adopt a variety of secondary and tertiary structures in
solution, with stem-loops being one of the more common motifs. Here, we present a …

Molecular dynamics (MD) simulations are ideally suited to describe conformational
ensembles of biomolecules such as proteins and nucleic acids. Microsecond-long …

Molecular dynamics simulations have proved extremely useful in investigating the
functioning of proteins with atomic-scale resolution. Many applications to the study of RNA …

Virtual screening (VS) involves generation of poses for a library of ligands and ranking using
simplified energy functions and limited flexibility. Top-scored poses are used to rank and …

Generating precise ensembles is commonly a prerequisite to understand the energetics of
biological processes using Molecular Dynamics (MD) simulations. Previously, we have …

Virtual screening (VS) involves generation of poses for a library of ligands, and ranking
using simplified energy functions and limited flexibility. Top scored poses are used to rank …

Las proteínas de la familia Csr se encuentran presentes en el 75% de las especies
bacterianas, y se estima que el 15% de los genes codificados en Escherichia coli son …

Preámbulo Esta tesis está dividida en dos partes, cada una de las cuales cuenta con tres
capítulos. El criterio por el cual establecí esta división es distinguir el marco teórico …