This online talk will be given by Adria Perez from Acellera.

Registration is free, but required - link here.

Title: Applications of MD simulations in computational drug discovery pipelines

Abstract: Acellera, founded in 2006, is a pioneer in utilizing GPU technology for molecular dynamics, and has developed leading solutions such as ACEMD, OpenMM, and the AI-driven small-molecule discovery platform QuantumBind®. QuantumBind® integrates quantum chemistry and machine learning to optimize drug candidates rapidly, enhancing the accuracy and efficiency of the drug discovery pipeline. This presentation will explore how these technologies, including MD simulations, are integrated into modern drug discovery workflows, from early-stage hit identification to lead optimization.

We will discuss the role of mixed-solvent MD simulation methods, protein flexibility analysis, and binding free energy calculations (in combination with neural network potentials) in improving drug candidate accuracy and reducing experimental costs. Case studies will highlight Acellera's innovations in accelerating drug discovery timelines using GPU-accelerated MD simulations and machine learning approaches.