Structure preparation / Interaction analysis / Patch analysis / Protein contacts / Protein properties / Virtual mutagenesis

The webinar covers methods for analyzing and optimizing peptide-protein interactions in the active site. Using a model system consisting of MDMX protein and a peptide ligand modelled from p53, key contacts and interactions will be identified. Properties of the peptide ligand will be calculated, and opportunities for optimisation of the peptide will be derived by calculating protein patches and other properties for the receptor. We will then see how to mutate the residues in the peptide ligand to optimise binding, both by editing one residue at a time, and by "residue scanning" / virtual mutagenesis, which allows us to investigate the effects of multiple mutations together, thereby identifying beneficial changes.

Antibody Modeling / Capture Design Ideas / Antibody Pharmacophore Virtual Screening / Interactive Database Viewer Property Filter / Protein Docking Validation / Map 2D Protein Patch Differences / Visualize Ensemble Averages

CCG is pleased to announce the 2024 release of the Molecular Operating Environment, MOE. In this webinar we will present new features and enhancements in MOE 2024.06 for biologics applications.

Structure preparation / Sidechain rotamer exploration / Electron density maps / Solvent analysis with 3D-RISM

The webinar will cover methods for evaluating, analyzing and refining protein models derived from X -ray crystallographic data. Topics related to protein structure preparation and side-chain conformational analysis and placement will be discussed. Visualization and interpretation of electron density maps for assessing protein models will be described. The 3D-RISM method for predicting and refining the placement of solvent molecules in protein models will also be presented.

Forcefield Parametrization / Forcefield Development / Forcefield Validation / Atom-type Free Parametrization / AmberEHT Forcefield

A new methodology to determine bonded forcefield parameters is presented. A coordinate-free Hückel calculation is the basis for chemical perception and the results are used in combination with physical chemistry relationships to determine parameters for bond lengths, angles and torsions (with associated force constants). Comparisons to quantum mechanical torsion profiles are presented to validate the resulting parameterizations.

RNA Modeling / Capture Design Ideas / AMBER:EHT Forcefield / High-Throughput Biologics Screening / R-group-Activity-Relationship Heatmaps / Predict ECD and ORD

CCG is pleased to announce the 2024 release of the Molecular Operating Environment, MOE. In this webinar we will present new features and enhancements in MOE 2024.06, extending the suite of computer-aided molecular design applications to include: Capture - Document and Share Design Sessions / Pharmacophore-guided High-throughput Biologics Virtual Screening / Map 2D Protein Patch Differences and Ensemble Averages / Updated Amber: EHT Forcefield Parameters from Atom Hybridization Character / Predict ECD and ORD Spectra to Determine Stereochemistry and Conformational Ensembles / Support for Non-natural RNA Bases, Ribose Backbones, and Ionization/Tautomeric States / Interactive Database Viewer Property Filter