Author: Farhadi, Tayebeh; Hashemian, Seyed MohammadReza
Title: Computer-aided design of amino acid-based therapeutics: a review Document date: 2018_5_14
ID: q69f57el_56
Snippet: Overall, in silico design of amino acid-based therapeutics includes many challenges that should be removed to improve the overall performance of the design processes. For example, although structure determination of all disease-related proteins through crystallography and NMR is a laborious task, it is necessary to gather much structural information of peptide-protein interactions. Besides, development of vigorous algorithms to calculate protein-.....
Document: Overall, in silico design of amino acid-based therapeutics includes many challenges that should be removed to improve the overall performance of the design processes. For example, although structure determination of all disease-related proteins through crystallography and NMR is a laborious task, it is necessary to gather much structural information of peptide-protein interactions. Besides, development of vigorous algorithms to calculate protein-protein binding energies is essential. The estimation of binding constant between two macromolecules with an appropriate speedaccuracy tradeoff needs millisecond scale molecular dynamics. Moreover, understanding of both protein-protein and protein-peptidomimetics recognition processes in a molecular level can be improved using higher accurate force fields such as quantum mechanical polarizable force.
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