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@inproceedings{1686702,
author = {Křenek, Aleš and Hozzová, Jana and Oľha, Jaroslav and Trapl, Dalibor and Spiwok, Vojtěch},
address = {Brusel},
booktitle = {MODELLING AND SIMULATION 2020},
editor = {Alexandre Nketsa},
keywords = {metadyamic; protein folding; netural network},
howpublished = {tištěná verze "print"},
language = {eng},
location = {Brusel},
isbn = {978-94-92859-12-9},
pages = {305-309},
publisher = {EUROSIS-ETI},
title = {Exploring Protein Folding Space with Neural Network Guided Simulations},
url = {https://www.eurosis.org/conf/esm/2020/final-programme.html},
year = {2020}
}
TY - JOUR
ID - 1686702
AU - Křenek, Aleš - Hozzová, Jana - Oľha, Jaroslav - Trapl, Dalibor - Spiwok, Vojtěch
PY - 2020
TI - Exploring Protein Folding Space with Neural Network Guided Simulations
PB - EUROSIS-ETI
CY - Brusel
SN - 9789492859129
KW - metadyamic
KW - protein folding
KW - netural network
UR - https://www.eurosis.org/conf/esm/2020/final-programme.html
N2 - We introduce a novel computationally feasible method of exploring protein folding spaces, while working with- out any a priori knowledge of the space, hence over- coming a drawback of previous methods. Since our ap- proach uses random landmark structures without any guarantee of chemical or biological meaning, we use neu- ral networks to extract meaningful features to guide the simulation. The method is described in detail, and its implementation is publicly available. We demonstrate the feasibility of this approach by accelerating the fold- ing of the Trp-Cage miniprotein 20 times.
ER -
KŘENEK, Aleš, Jana HOZZOVÁ, Jaroslav OĽHA, Dalibor TRAPL and Vojtěch SPIWOK. Exploring Protein Folding Space with Neural Network Guided Simulations. In Alexandre Nketsa. \textit{MODELLING AND SIMULATION 2020}. Brusel: EUROSIS-ETI, 2020, p.~305-309. ISBN~978-94-92859-12-9.
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