Macs in Chemistry

Insanely Great Science

An early Christmas present from Chemical Computing Group


Chemical Computing Group have just released an up date to MOE, version 2015.10 includes:-

Protein-Protein Docking

  • Generate docked poses using FFT followed by all atom minimization
  • Define receptor and ligand sites to focus docking
  • Automatically detect antibody CDR sites

Integrated Alignment, Consensus and Superposition in the Sequence Editor

  • Manipulate multimeric protein sequences using split side-by-side Sequence Editor panes
  • Use dendrograms to visualize pairwise similarity, identity and RMSD relationships
  • Select residues based on plotted values using resizable sequence editor plots

Distributed Pharmacophore Searching

  • Run pharmacophore searches on a cluster directly from MOE GUI
  • Perform fast corporate database searches
  • Access multiple databases stored on a central server

Covalent Docking and Electron Density Docking

  • Use reaction-based organic transformations to covalently docking
  • Minimize ligand strain energy while maximizing ligand fit to electron density
  • Run docking through an enhanced streamlined scenario-based interface

Extended Hückel Descriptors and pKa Model

  • Compute molecular properties such as logP, logS and molar refractivity
  • Determine populations of ligand protonation states at a given pH
  • Calculate the pKa and pKb of small molecules

13C NMR Analysis

  • Apply QM conformation refinement to calculate 13C NMR shielding
  • Convert computed shieldings and predict 13C NMR chemical shifts
  • Compare computed chemical shifts to experimental shifts for structure determination

I'll write a review in the New Year.

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