X-Ray Crystallography - Structure Preparation, Electron Density and Solvent
The webinar covers 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 are discussed. Visualization and interpretation of electron density maps for assessing protein models are described. The 3D-RISM method for predicting and refining the placement of solvent molecules in protein models is also be presented.
Airdate: May 2, 2024
Related Videos
Dec-20-2024
This video shows how to generate a 3D structural model directly from sequence using the MOE Homology Modeler.
[link]video.chem...
Homology Modeling
Oct-24-2024
This video covers how to capture the contents of the MOE window (e.g., viewpoints, rendering, surfaces, ligand properties, and ...
Creating a storyboard and tracking design ideas using Capture
Oct-09-2024
This video shows how to use the Solvent Analysis tool, to predict the location and energetic favorability of water molecules in...
Performing Solvent Analysis on a Protein-Ligand Complex
Feb-09-2024
This video shows how to generate visual representations of molecular surfaces and hotspots with examples applied to a protein-l...
Using Surface and Maps to Understand Properties and HotSpots
Feb-01-2024
This video shows how to build a peptide from scratch; mutating residues, control backbone geometries, repacking and exploring r...
Building molecules using the Protein Builder
Dec-18-2023
Until the advent of GPU-accelerated molecular dynamics, alchemical free energy simulations had not been routinely applied in ea...
Free Energy Calculations with Thermodynamic Integration in MOE using AMBER
Dec-18-2023
Setting up a Molecular Dynamics simulation starting from a protein PDB structure can be challenging. It involves: data preparat...
From Structure to Dynamics Simulation: Running & Visualizing MD Trajectories
Nov-21-2023
Detailed understanding of electronic effects are critical for properly understanding enzymatic reactions, or processes that occ...
Mixed QM MM Methods - MOE and ONIOM
Nov-21-2023
We present a method for conformational search of complex molecular systems such as macrocycles and protein loops. The method is...
LowModeMD: Conformational Search of Macrocycles and Protein Loops
Nov-21-2023
Protein patch analysis is a computational method for identifying and assessing protein interaction hot spots which may be impli...
Protein Surface Charge and Hydrophobic Patch Analysis
Nov-12-2024
CCG is pleased to announce the 2024 release of the Molecular Operating Environment, MOE. In this webinar, we will present new f...
New and Enhanced Biologics Features in MOE 2024.06
Oct-18-2024
A new methodology to determine bonded forcefield parameters is presented. A coordinate-free Hückel calculation is the basis for...
AmberEHT Forcefield: Novel Approaches to Small Molecule Parameterization
Apr-18-2024
The webinar covers methods for analyzing and optimizing peptide-protein interactions in the active site. Using a model system c...
Peptide Binding Analysis and Optimization
Nov-21-2023
Cryo electron microscopy (Cryo EM) allows structures to be solved rapidly for a new biological target. Many drug discovery proj...
Using Structures from Cryo Electron Microscopy for Drug Design
Oct-18-2023
This video shows how to prepare a raw PDB file containing a Protein-Protein complex (no small molecules present) for use in MOE...
Preparing a raw PDB file containing a Protein-Protein complex
Oct-18-2023
This video shows how to prepare a raw PDB file containing more than 1 ligand for use in MOE for tasks such as interactive analy...
Preparing a raw PDB file containing multiple ligands
Oct-18-2023
This video shows how to prepare a raw PDB file for use in MOE for tasks such as interactive analysis or Docking.
[link]video....
