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Structure-activity relationships of thiostrepton derivatives: implications for rational drug design
(2014)
Liquid–liquid equilibria of dipropylene glycol dimethyl ether and water by molecular dynamics
(2011)
Computational chemistry began with the birth of computers in the mid 1900s, and its growth has been directly coupled to the technological advances made in computer science and high-performance computing. A popular goal within the field, be it Newtonian or quantum based methods, is the accurate modelling of physical forces and energetics through mathematics and algorithm design. Through reliable modelling of the underlying forces, molecular simulations frequently provide atomistic insights into macroscopic experimental observations.