Essays about: "in-silico binding affinity prediction"

Found 2 essays containing the words in-silico binding affinity prediction.

  1. 1. Design and Evaluation of Peptide Binders : In silico evaluation and comparison of generative AI for de novo peptide binder design

    University essay from Uppsala universitet/Beräkningsbiologi och bioinformatik

    Author : Linde Brokmar; [2023]
    Keywords : Protein design; de novo design; protein engineering; generative ai; machine learning; peptide binders; AF2; EvoBind; RFdiffusion; ProteinMPNN;

    Abstract : Peptide binders are short proteins that bind to larger proteins. Due to peptide binders having high specificity and being cheap to synthesize, they are a prime candidate for drug design. Creating new proteins in silico can be divided into three steps: protein backbone generation, sequence design, and computational filtering. READ MORE

  3. 2. Searching for novel protein-protein specificities using a combined approach of sequence co-evolution and local structural equilibration

    University essay from Uppsala universitet/Institutionen för biologisk grundutbildning

    Author : Olle Nordesjö; [2016]
    Keywords : Biotechnology; Bioinformatics; Molecular Structure; Protein Conformation; Computing Methodologies; Protein-protein interaction; Binding affinity; Mutation analysis; Amino acid mutation; in-silico binding affinity prediction; Two-component regulatory system; Histidine Kinase; Response Regulator; Prediction; PhoQ; PhoP; Phosphatase;

    Abstract : Greater understanding of how we can use protein simulations and statistical characteristics of biomolecular interfaces as proxies for biological function will make manifest major advances in protein engineering. Here we show how to use calculated change in binding affinity and coevolutionary scores to predict the functional effect of mutations in the interface between a Histidine Kinase and a Response Regulator. READ MORE