CORDIS Project
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This project develops a tool to analyze protein-ligand interactions, crucial for designing effective drugs. By utilizing advanced computational methods, it aims to enhance understanding of drug resistance mechanisms and improve drug design processes.
The goal of this project is to provide, to the large community of scientist working in molecular target therapies, a fast and accurate tool capable of obtaining an atomic detailed mechanism of the protein-ligand induced fit, of its recognition process and of the ligand migration.
Understanding these aspects is essential to obtain better drugs with the ability, for example, of bypassing drug resistance induced by protein mutations.
This resistance mechanism is currently a fundamental process that…
BARCELONA SUPERCOMPUTING CENTER CENTRO NACIONAL DE SUPERCOMPUTACION
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