Molecular Visualization - rotating, zooming, and highlighting specific parts of the molecule
Molecular Editing
Molecular Docking - a computational technique used to predict how a small molecule (e.g., a drug candidate) interacts with a target protein or receptor. It helps researchers analyze and optimize the binding affinity and orientation of ligands within the target protein’s active site
Molecular Dynamics Simulations - simulate the movements and interactions of atoms and molecules over time. This feature helps researchers study the behavior and stability of biomolecules, as well as their interactions with small molecules.
Virtual Screening - allowing users to screen large libraries of compounds virtually to identify potential drug candidates
Adding or removing atoms, bonds, and residues, as well as performing basic molecular building tasks
Molecular Surface Generation - visualizing the shape and properties of macromolecules. Surface representations can be used to study protein-ligand interactions, protein-protein interactions, and other structural features.
Electrostatic Surface Calculation - calculate and display electrostatic potential surfaces of molecules. This feature helps researchers understand the distribution of positive and negative charges on a molecule, which is important for studying molecular interactions.
Protein Structure Analysis - analyze protein structures. It allows users to measure distances, angles, and dihedral angles within a protein, as well as perform structural alignments and superpositions.
Molecular Dynamics Visualization - read trajectory files generated from molecular dynamics simulations and animate the molecular structures over time, allowing researchers to observe the movements and conformational changes of biomolecules.
Scripting and Automation - automate tasks, customize visualization settings, and perform complex analysis workflows. The scripting language used in PyMOL is Python, which provides flexibility and extensibility to the software.