Simulation / Modeling / Design

Developer Spotlight: Opening a New Era of Drug Discovery with Amber

Amber is a suite of biomolecular simulation programs that began in the late 1970’s and is maintained by an active development community. It is a particle simulation code for looking at how molecules move under Newtonian approximations. 

The Amber software suite is divided into two parts: AmberTools18, the most recent version of a collection of freely available programs mostly under the GPL license, and Amber18, which is centered around the pmemd simulation program and is licensed under a more restrictive license. Amber 18 is the fastest mega simulation package and it has the ability to do free energy calculation, advancing multiple scientific domains and opening a new era of drug discovery and design.

Listen to David Cerutti, Associate Research Professor, and Taisung Lee, Research Professor, at Rutgers University, as they discuss how Amber is completely based on and harnesses the CUDA architecture. They also delve into CUDA features that they are the most excited about, including enhanced thread divergence support and optimizations in the cuFFT library.

Learn more about CUDA:

Watch this on demand webinar: Achievable Free Energy Calculations through GPU-Accelerated AMBER

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