Conformational Features of ACE-Inhibitory Valine-Isoleucine-Proline Tripeptide in Aqueous Medium According to Molecular Dynamic Simulations and 2D-NMR Spectroscopy

Bioactive peptides participate in numerous metabolic functions of living organisms and have emerged as potential therapeutics on a diverse range of diseases. Albeit peptide design does not go without challenges, overwhelming advancements on in silico methodologies have increased the scope of peptide-based drug design and discovery to an unprecedented amount. Within an in silico model versus an experimental validation scenario, this review aims to summarize and discuss how different in silico techniques contribute at present to the design of peptide-based molecules. Published in silico results from 2014 to 2018 were selected and discriminated in major methodological groups, allowing a transversal analysis, promoting a landscape vision and asserting its increasing value in drug design.

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From Biomedicinal to In Silico Models and Back to Therapeutics: A Review on the Advancement of Peptidic Modeling

Moura

Halder

Cordeiro

2019

Future Med. Chem.

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Conformational Features of ACE-Inhibitory Valine-Isoleucine-Proline Tripeptide in Aqueous Medium According to Molecular Dynamic Simulations and 2D-NMR Spectroscopy

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From Biomedicinal to In Silico Models and Back to Therapeutics: A Review on the Advancement of Peptidic Modeling

From Biomedicinal to In Silico Models and Back to Therapeutics: A Review on the Advancement of Peptidic Modeling

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