BioVirtual
DESCRIPTION
4-dimensional computational analysis of molecular interactions between biological entities (proteins, antibodies, nucleic acids and lipids) and small ligands (inhibitors, substrates, cofactors) with atomic and temporal resolution. Based on solid physical principles and incorporate environmental effects (solvents, ionic strength, temperature), we deliver high-quality graphs and attractive pictures/videos illustrating these interactions. Our computer simulations provide detailed insights on biomolecular recognition and activity events.
MOST OUTSTANDING EQUIPMENT AND COMPONENTS
Computational Chemistry LaboratoryComputational Chemistry is a cross-disciplinary area devoted to the accurate atomistic simulation of chemical and biochemical phenomena, from small-molecule reactions and metal-catalyzed processes to protein folding, dynamics and function. It is at the core of the structure-activity relationship and uses cutting edge technology based on state-of-the art supercomputing, nearly-exact quantum mechanics and multiscale molecular mechanics and dynamics simulations, with strong validation and feedback from experiments.
SERVICES OFFERED BY THE ASSET
Bioinformatics and machine learning-based analysis of large databases of protein sequences
Calculation of high-quality binding energies for hit-to-lead optimization
Design of chemical reactions and linkers for protein and antibody conjugation
High-throughput virtual screening for hit identification in drug discovery
Modeling of unknow (glyco)protein and glycans and interactions between them
Molecular dynamics simulations of biological entities in water and/or cellular membranes.
Protein engineering virtual optimization with emphasis in enzymatic catalysis and thermostability.
Refinement of crystallographic and cryo-EM structures
Refinement of crystallographic and cryo-EM structures
ENTITY MANAGING THE ASSET
ASOCIACIÓN CENTRO DE INVESTIGACIÓN COOPERATIVA EN BIOCIENCIAS - CIC bioGUNE
Contact person: Donatello Castellana
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