4,150 results found
    1. Biochemistry and Chemical Biology
    2. Computational and Systems Biology

    Computational design of environmental sensors for the potent opioid fentanyl

    Matthew J Bick, Per J Greisen ... David Baker
    State-of-the-art computational methods have facilitated the construction of plant-based sentinels for detecting toxic molecules in the environment.
    1. Computational and Systems Biology
    2. Structural Biology and Molecular Biophysics

    Computational design of thermostabilizing point mutations for G protein-coupled receptors

    Petr Popov, Yao Peng ... Vsevolod Katritch
    A comprehensive approach to prediction of stabilizing mutations in G-protein coupled receptors yields high hit rate and crystal structures of 5HT2C in both active and inactive states.
    1. Neuroscience

    Designing optimal behavioral experiments using machine learning

    Simon Valentin, Steven Kleinegesse ... Christopher G Lucas
    Recent advances in Bayesian optimal experimental design have made it possible to improve the efficiency and informativeness of experiments using machine learning, and shed new light on considerations that affect machine learning assisted experimental designs and computational models in general.
    1. Cancer Biology
    2. Computational and Systems Biology

    Computationally designed high specificity inhibitors delineate the roles of BCL2 family proteins in cancer

    Stephanie Berger, Erik Procko ... David Baker
    Six computationally designed and in vitro optimized protein inhibitors serve as molecular probes to reveal BCL2 profiles of different human cancers.
    1. Structural Biology and Molecular Biophysics

    Computational design of peptides to target NaV1.7 channel with high potency and selectivity for the treatment of pain

    Phuong T Nguyen, Hai M Nguyen ... Vladimir Yarov-Yarovoy
    Rationally designed peptide inhibitors of human voltage-gated channels have transformative potential to define a new class of biologics to treat pain.
    1. Structural Biology and Molecular Biophysics

    De novo design of a homo-trimeric amantadine-binding protein

    Jooyoung Park, Brinda Selvaraj ... David Baker
    The first successful de novo design of a homo-trimeric protein that binds a C3 symmetric small molecule larger than a metal ion is an advance for computational protein design.
    1. Structural Biology and Molecular Biophysics
    2. Computational and Systems Biology

    Precise assembly of complex beta sheet topologies from de novo designed building blocks

    Indigo Chris King, James Gleixner ... David Baker
    Protein structures with complex topologies can be designed by recombining small independently folded domains.
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    1. Structural Biology and Molecular Biophysics
    2. Immunology and Inflammation

    Computationally-driven identification of antibody epitopes

    Casey K Hua, Albert T Gacerez ... Chris Bailey-Kellogg
    The combination of computational modeling and protein design can reveal key determinants of antibody–antigen binding and optimize small sets of antigen variants for efficient experimental localization of epitopes.
    1. Neuroscience

    Brian 2, an intuitive and efficient neural simulator

    Marcel Stimberg, Romain Brette, Dan FM Goodman
    Brian 2 is a software package for neural simulations that makes it both easy and computationally efficient to define original models for computational experiment.
    1. Computational and Systems Biology

    Detection of new pioneer transcription factors as cell-type-specific nucleosome binders

    Yunhui Peng, Wei Song ... Anna R Panchenko
    A computational method has been developed for predicting the cell-type-specific binding of transcription factors to nucleosomes, and involves integration of ChIP-seq, MNase-seq, and DNase-seq data with details of nucleosome structure.

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