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Intrinsically Disordered Proteins (IDPs) and Drug Discovery

Intrinsically Disordered Proteins (IDPs) are an emerging family of proteins whose which characteristic feature is that they don't present a folded structure, and thus challenge the sequence-structure-function paradigm. This lack of stable structure, over...

Molecular Dynamics simulations (II)

To start a simulation experimental data, such as a crystallographic structure or an NMR ensemble, a theoretical model is required. From them the atomic coordinates are extracted and the initial velocities are assigned. The assignment is usually based on...

Molecular Dynamics simulations (I)

Molecular Dynamics (MD) integrates the Newton's laws of motion, constructing trajectories that allow to describe the temporal evolution of the positions and velocities of the particles of a given system. Assuming the ergodic hypothesis, that postulates...

Protein Dynamics

Proteins are flexible entities, and thus move. Its function is closely related to flexibility. To carry out any function is necessary a movement that implies a conformational change. To understand the protein function and being able to interact with it...

Biomedical Big Data

Biomedical sciences are today characterized by the huge amount of data that they generate and the fact that an important fraction these data is publicly available in electronic format through the Internet. An example of this is the huge amount of knowledge...