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DENOMINACIÓN

BioVirtual

DESCRIPCIÓN

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.

EQUIPOS Y COMPONENTES MÁS DESTACADOS

Computational Chemistry Laboratory +

Computational 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.

SERVICIOS OFRECIDOS POR EL ACTIVO

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1095

Bioinformatics and machine learning-based analysis of large databases of protein sequences

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1093

Calculation of high-quality binding energies for hit-to-lead optimization

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1096

Design of chemical reactions and linkers for protein and antibody conjugation

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1092

High-throughput virtual screening for hit identification in drug discovery

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1091

Modeling of unknow (glyco)protein and glycans and interactions between them

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1088

Molecular dynamics simulations of biological entities in water and/or cellular membranes.

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1094

Protein engineering virtual optimization with emphasis in enzymatic catalysis and thermostability.

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1089

Refinement of crystallographic and cryo-EM structures

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1090

Refinement of crystallographic and cryo-EM structures

ENTIDAD QUE GESTIONA EL ACTIVO

ASOCIACIÓN CENTRO DE INVESTIGACIÓN COOPERATIVA EN BIOCIENCIAS - CIC bioGUNE

,

Persona de contacto:

Donatello Castellana

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