[HTML][HTML] Applications of molecular dynamics simulation in structure prediction of peptides and proteins

H Geng, F Chen, J Ye, F Jiang - Computational and structural …, 2019 - Elsevier
Compared with rapid accumulation of protein sequences from high-throughput DNA
sequencing, obtaining experimental 3D structures of proteins is still much more difficult …

From system modeling to system analysis: The impact of resolution level and resolution distribution in the computer-aided investigation of biomolecules

M Giulini, M Rigoli, G Mattiotti, R Menichetti… - Frontiers in Molecular …, 2021 - frontiersin.org
The ever increasing computer power, together with the improved accuracy of atomistic force
fields, enables researchers to investigate biological systems at the molecular level with …

Exploring the aggregation free energy landscape of the amyloid-β protein (1–40)

W Zheng, MY Tsai, M Chen… - Proceedings of the …, 2016 - National Acad Sciences
A predictive coarse-grained protein force field [associative memory, water-mediated,
structure, and energy model for molecular dynamics (AWSEM)-MD] is used to study the …

AWSEM-IDP: a coarse-grained force field for intrinsically disordered proteins

H Wu, PG Wolynes, GA Papoian - The Journal of Physical …, 2018 - ACS Publications
The associative memory, water-mediated, structure and energy model (AWSEM) has been
successfully used to study protein folding, binding, and aggregation problems. In this work …

Aggregation landscapes of Huntingtin exon 1 protein fragments and the critical repeat length for the onset of Huntington's disease

M Chen, PG Wolynes - … of the National Academy of Sciences, 2017 - National Acad Sciences
Huntington's disease (HD) is a neurodegenerative disease caused by an abnormal
expansion in the polyglutamine (polyQ) track of the Huntingtin (HTT) protein. The severity of …

The role of hydrogen bonding in the folding/unfolding process of hydrated lysozyme: A review of recent NMR and FTIR results

D Mallamace, E Fazio, F Mallamace… - International journal of …, 2018 - mdpi.com
The biological activity of proteins depends on their three-dimensional structure, known as
the native state. The main force driving the correct folding mechanism is the hydrophobic …

Exploring energy landscapes of intrinsically disordered proteins: Insights into functional mechanisms

AB Oliveira Junior, X Lin, P Kulkarni… - Journal of Chemical …, 2021 - ACS Publications
Intrinsically disordered proteins (IDPs) lack a rigid three-dimensional structure and populate
a polymorphic ensemble of conformations. Because of the lack of a reference conformation …

Role of structural bioinformatics in drug discovery by computational SNP analysis: analyzing variation at the protein level

DK Brown, ÖT Bishop - Global heart, 2017 - Elsevier
With the completion of the human genome project at the beginning of the 21st century, the
biological sciences entered an unprecedented age of data generation, and made its first …

Illuminating intrinsically disordered proteins with integrative structural biology

R Evans, S Ramisetty, P Kulkarni, K Weninger - Biomolecules, 2023 - mdpi.com
Intense study of intrinsically disordered proteins (IDPs) did not begin in earnest until the late
1990s when a few groups, working independently, convinced the community that these …

PAGE4 and conformational switching: Insights from molecular dynamics simulations and implications for prostate cancer

X Lin, S Roy, MK Jolly, F Bocci, NP Schafer… - Journal of molecular …, 2018 - Elsevier
Abstract Prostate-associated gene 4 (PAGE4) is an intrinsically disordered protein
implicated in prostate cancer. Thestress-response kinase homeodomain-interacting protein …