particularly in Africa where over 50 % of the malaria deaths occur in children under the age of five and pregnant women [1,2]. The emergence of drug-resistantPlasmodium falciparumstrains, a major causative organism of malaria, has led to increasing numbers of fatal cases...
Based on a broad model of the physics driving interatomic interactions, MD simulations forecast how each atom in a protein or other molecular system will move over time. The MD simulations can obtain a wide variety of critical biomolecular processes, such as conformational change, ligand interaction...