Skip to main content

4 Result(s)

within Martin Kotev Remove this filter

and

  1. No Access

    Protocol

    Molecular Dynamics and Other HPC Simulations for Drug Discovery

    High performance computing (HPC) is taking an increasingly important place in drug discovery. It makes possible the simulation of complex biochemical systems with high precision in a short time, thanks to the ...

    Martin Kotev, Constantino Diaz Gonzalez in High Performance Computing for Drug Discov… (2024)

  2. No Access

    Article

    Fine tuning for success in structure-based virtual screening

    Structure-based virtual screening plays a significant role in drug-discovery. The method virtually docks millions of compounds from corporate or public libraries into a binding site of a disease-related protei...

    Emilie Pihan, Martin Kotev, Obdulia Rabal… in Journal of Computer-Aided Molecular Design (2021)

  3. No Access

    Protocol

    User-Friendly Quantum Mechanics: Applications for Drug Discovery

    Quantum mechanics (QM) methods provide a fine description of receptor-ligand interactions and of chemical reactions. Their use in drug design and drug discovery is increasing, especially for complex systems in...

    Martin Kotev, Laurie Sarrat… in Quantum Mechanics in Drug Discovery (2020)

  4. Article

    Open Access

    Combating virulence of Gram-negative bacilli by OmpA inhibition

    Preventing the adhesion of pathogens to host cells provides an innovative approach to tackling multidrug-resistant bacteria. In this regard, the identification of outer membrane protein A (OmpA) as a key bacte...

    Xavier Vila-Farrés, Raquel Parra-Millán, Viviana Sánchez-Encinales… in Scientific Reports (2017)

    Download PDF (2699 KB) View Article