@inbook{5aa966c856d7450dadda3ebdac45e8b6,
title = "Tourism Destination Management Post COVID-19 Pandemic: a new humanism for a Human-Centred Tourism (Tourism 5.0)",
abstract = "Predicting the binding mode of flexible polypeptides to proteins is an important task that falls outside the domain of applicability of most small molecule and protein−protein docking tools. Here, we test the small molecule flexible ligand docking program Glide on a set of 19 non-α-helical peptides and systematically improve pose prediction accuracy by enhancing Glide sampling for flexible polypeptides. In addition, scoring of the poses was improved by post-processing with physics-based implicit solvent MM- GBSA calculations. Using the best RMSD among the top 10 scoring poses as a metric, the success rate (RMSD ≤ 2.0 {\AA} for the interface backbone atoms) increased from 21% with default Glide SP settings to 58% with the enhanced peptide sampling and scoring protocol in the case of redocking to the native protein structure. This approaches the accuracy of the recently developed Rosetta FlexPepDock method (63% success for these 19 peptides) while being over 100 times faster. Cross-docking was performed for a subset of cases where an unbound receptor structure was available, and in that case, 40% of peptides were docked successfully. We analyze the results and find that the optimized polypeptide protocol is most accurate for extended peptides of limited size and number of formal charges, defining a domain of applicability for this approach.",
author = "Fabio Carbone",
year = "2020",
month = may,
day = "1",
language = "Portuguese (Brazil)",
isbn = "9788578110796",
series = "Turismo Mundial, Crise Sanit{\'a}ria e Futuro",
publisher = "Instituto Polit{\'e}cnico de Tomar",
pages = "43--56",
editor = "{Mota Figueira}, Lu{\'i}s and Luiz Oosterbeek",
booktitle = "Turismo Mundial, Crise Sanit{\'a}ria e Futuro",
}