Nymirum, Inc.

University of Michigan

Andrew Corbet Stelzer

Hashim M Al-Hashimi

Sung-Hun Bae

Michael Edward Pape

Aaron Frank

Joshua Paul Fairbank

Aaron Terrence Frank

Mitchell Alan McBrairty

Ioan Andricioaei

Described herein is technology for determining the 2-D or 3-D atomic resolution structure of a polynucleotide bound to and/or interacting with another molecule, for example a small molecule. In some aspects of the technology, NMR and isotopic labeling strategies are used. The technology described herein is useful for a plurality of applications including but not limited to drug discovery and chemical biology probe discovery.

Small molecule binding pockets in nucleic acids

The present invention provides a method for determining the 3-dimensional or 3-D atomic resolution structure of a biomolecule using chemical shift data obtained from the biomolecule having one or more selectively isotopically labeled biomolecule monomers and interrogation of same using an NMR device. Methods also comprise use of a low-field NMR device and structure determination method to determine the 2-D and 3-D structure of the biomolecule, for example, a polynucleotide.

Device and methods for analysis of biomolecule structure, dynamics and activity

Methods for generating putative ligand structures capable of altering the activity of a target effector molecule comprise: constructing an elongated monomer of the target effector molecule; constructing a three dimensional model of the target effector molecule under the influence of elongation using empirical three dimensional data, the model including a conformation revealing the binding portion of the target effector molecule to a putative ligand structure; generating a plurality of computational models of the target effector molecule; filtering the plurality of computational models against the three dimensional model created experimentally using a reiterative simulation analysis algorithm operable to identify and select a plurality of computational models having a root-mean square deviation below a predetermined threshold when compared to the three dimensional model of the target effector molecule; screening a plurality of ligands to rank the binding strength of each ligand with the plurality of computational models selected and selecting one or more ligands based on the ranking.

High-throughput ensemble-based docking and elucidation of 3-dimensional structural conformations of flexible biomolecular targets

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Ann Arbor, MI, United States of America

Andrew Corbet Stelzer