CCPBioSim Industry Talk by Richard Gowers (MDAnalysis Core Developer)

MDAnalysis has partnered with CCPBioSim to offer an industry talk on June 19, 2024 from 14:00 - 15:30 BST, presented by MDAnalysis core developer, Richard Gowers (@richardjgowers).

Title: MDAnalysis and Alchemical Simulations

Abstract: MDAnalysis is a popular Python package for the analysis of molecular dynamics simulation data. After introducing the package in broad strokes, this talk will give insight into how this package has been used and extended to process data coming from so-called “alchemical simulations”; where molecules are perturbed through non-physical states to provide estimates of properties such as binding affinities. Topics included will be biopolymer recognition, handling of multistate simulation data and analysing hybrid topology alchemical models.

Although attendance is free, you must register to receive the relevant Zoom information. Check out the CCPBioSim event page to access the registration link and find out more information.