Brain, Zoe; Addicoat, Matthew
Determining the electronic structure of long chain molecules is essential to the understanding of many biological processes, notably those involving molecular receptors in cells. Finding minimum energy conformers and thus electronic structure of long-chain molecules by exhaustive search quickly becomes infeasible as the chain length increases. Typically, resources required are proportional to the number of possible conformers (shapes), which scales as O(3∧L) where L is the length. An optimized...[Show more]
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