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Direct linkGeorgios Iakovou; L. Palmer; A. Ganesan; Akio Kitao; Stephen D. Laycock; Steven Hayward – Journal of Chemical Education, 2025
DockIT is an interactive molecular docking tool suitable for teaching students about concepts related to drug-receptor interaction. Its most unique feature is the ability to model both local and global conformational change in the receptor based on information derived from the trajectory of a molecular dynamics (MD) simulation. The workshop…
Descriptors: Science Instruction, Scientific Concepts, Drug Therapy, Cancer
