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This chapter reviews the approaches for locating energy transport networks in proteins
computationally. It presents the background to energy and thermal transport in both …

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Generating tertiary protein structures via interpretable graph variational autoencoders

X Guo, Y Du, S Tadepalli, L Zhao… - Bioinformatics …, 2021 - academic.oup.com

Motivation Modeling the structural plasticity of protein molecules remains challenging. Most
research has focused on obtaining one biologically active structure. This includes the recent …

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[PDF] acs.org

Energy transport across interfaces in biomolecular systems

DM Leitner, HD Pandey, KM Reid - The Journal of Physical …, 2019 - ACS Publications

Energy transport during chemical reactions or following photoexcitation in systems of
biological molecules is mediated by numerous interfaces that separate chemical groups and …

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[PDF] aip.org

Water-mediated biomolecular dynamics and allostery

DM Leitner, C Hyeon, KM Reid - The Journal of Chemical Physics, 2020 - pubs.aip.org

Dynamic coupling with water contributes to regulating the functional dynamics of a
biomolecule. We discuss protein–water dynamics, with emphasis on water that is partially …

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[PDF] academia.edu

Granular computing techniques for bioinformatics pattern recognition problems in non-metric spaces

A Martino, A Giuliani, A Rizzi - Computational Intelligence for Pattern …, 2018 - Springer

Computational intelligence and pattern recognition techniques are gaining more and more
attention as the main computing tools in bioinformatics applications. This is due to the fact …

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Supervised approaches for protein function prediction by topological data analysis

A Martino, A Rizzi, FMF Mascioli - 2018 International joint …, 2018 - ieeexplore.ieee.org

Topological Data Analysis is a novel approach, useful whenever data can be described by
topological structures such as graphs. The aim of this paper is to investigate whether such …

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Variation of energy transfer rates across protein–water contacts with equilibrium structural fluctuations of a homodimeric hemoglobin

KM Reid, T Yamato, DM Leitner - The Journal of Physical …, 2020 - ACS Publications

Molecular dynamics simulations of the homodimeric hemoglobin from Scapharca
inaequivalvis (HbI) have been carried out to examine relations between rates of vibrational …

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Efficient Approaches for Solving the Large-Scale k-Medoids Problem: Towards Structured Data

A Martino, A Rizzi, FM Frattale Mascioli - International Joint Conference on …, 2017 - Springer

The possibility of clustering objects represented by structured data with possibly non-trivial
geometry certainly is an interesting task in pattern recognition. Moreover, in the Big Data era …

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Generating tertiary protein structures via interpretable graph variational autoencoders

Energy transport across interfaces in biomolecular systems

Water-mediated biomolecular dynamics and allostery

Granular computing techniques for bioinformatics pattern recognition problems in non-metric spaces

Supervised approaches for protein function prediction by topological data analysis

Variation of energy transfer rates across protein–water contacts with equilibrium structural fluctuations of a homodimeric hemoglobin

Efficient Approaches for Solving the Large-Scale k-Medoids Problem: Towards Structured Data