Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Overview of attention for article published in Perspectives in Drug Discovery and Design, October 2016

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PCW-A1001, AI-assisted de novo design approach to design a selective inhibitor for FLT-3(D835Y) in acute myeloid leukemia

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Polyply; a python suite for facilitating simulations of macromolecules and nanomaterials

Computational Chemistry Daily, 01 Sep 2022

nature.com - Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and…