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Cristian Privat
Cristian Privat
PhD in Computational Chemistry
Computational Chemist @ Cancerappy
About
8
Publications
714
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11
Citations
Introduction
Studying the effect of pH on the behaviour of intrinsically disordered proteins by means of Molecular Dynamics simulations. Previously focused on the development of virtual screening and drug design projects. Especially interested in chemoinformatics, but also willing to learn new fields of study.
Publications
Publications (8)
For the discovery of treatments against synucleinopathies, it is necessary to unravel and fully understand the mechanism of fibrillation of proteins involved. Among them, α-synuclein (αS) plays a key role in the development of these diseases through its aggregation into oligomers found in Lewy bodies. However, its structural disorder as an intrinsi...
An accurate description of the protonation state of amino acids is essential to correctly simulate the conformational space and the mechanisms of action of proteins or other biochemical systems. The pH and the electrochemical environments are decisive factors to define the effective pKa of amino acids and, therefore, the protonation state. However,...
Solvent pH is an important property that defines the protonation state of the amino acids and, therefore, modulates the interactions and the conformational space of the biochemical systems. Generally, this thermodynamic variable is poorly considered in Molecular Dynamics (MD) simulations. Fortunately, this lack has been overcome by means of the Con...
Diverse computational methods to support Fragment-based drug discovery (FBDD) are available in the literature. Despite their demonstrated efficacy to support FBDD campaigns, they exhibit some drawbacks such as protein denaturation or ligand aggregation that have not been yet clearly overcome in the framework of biomolecular simulations. In the pres...
Questions
Question (1)
Hi everyone,
I'm looking for some open source software for molecular docking with constraints based on distances or interactions. Any recommendations would be greatly appreciated.
Thanks!