[HTML][HTML] Self-assembling peptide biomaterials: Insights from spontaneous and enhanced sampling molecular dynamics simulations

BJ Williams-Noonan, A Kamboukos… - Chemical Physics …, 2023 - pubs.aip.org
Peptide self-assembly is the process by which peptide molecules aggregate into low
dimensional (1D, 2D) or 3D ordered materials with potential applications ranging from drug …

Sequence-Dependent Conformational Properties of PGGG Motif in Tau Repeats: Insights from Molecular Dynamics Simulations of Narrow Pick Filament

AE Sahayaraj, R Viswanathan, F Pinhero… - ACS Chemical …, 2022 - ACS Publications
Tauopathies are a class of neurodegenerative diseases correlated with the presence of
pathological Tau fibrils as a diagnostic marker. The microtubule-binding repeat region of …

Molecular mechanism of tau misfolding and aggregation: Insights from molecular dynamics simulation

H Zhong, H Liu, H Liu - Current Medicinal Chemistry, 2024 - benthamdirect.com
Tau dysfunction has a close association with many neurodegenerative diseases, which are
collectively referred to as tauopathies. Neurofibrillary tangles (NFTs) formed by misfolding …

Reaction mechanisms of histidine and carnosine with hypochlorous acid along with chlorination reactivity of N-Chlorinated intermediates: A Computational Study

Y Han, Y Zhou, YD Liu, R Zhong - Chemical Research in …, 2022 - ACS Publications
Hypochlorous acid (HOCl) released from activated leukocytes not only plays a significant
role in the human immune system but is also implicated in numerous diseases including …

Unraveling the histidine tautomerism effect on the initial stages of prion misfolding: new insights from a computational perspective

S Chatterjee, A Salimi, JY Lee - ACS Chemical Neuroscience, 2021 - ACS Publications
The aggregation and structural conversion of normal prion peptide (PrPC) into the
pathogenic scrapie form (PrPSc), which can act as a seed to enhance prion amyloid fiber …

Monitoring early-stage β-amyloid dimer aggregation by histidine site-specific two-dimensional infrared spectroscopy in a simulation study

S Chatterjee, Y Nam, A Salimi, JY Lee - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
Monitoring early-stage β-amyloid (Aβ) dimerization is a formidable challenge for
understanding neurological diseases. We compared β-sheet formation and histidine site …

Exposure to the electric field: A potential way to block the aggregation of histidine tautomeric isomers of β-amyloid

A Salimi, S Chatterjee, JY Lee - International Journal of Biological …, 2023 - Elsevier
Controlling protein misfolding and accumulation in neurodegeneration is a challenge in
chemical neuroscience. The application of appropriate electric fields (EFs) can be a …

Interaction of the Tau fibrils with the neuronal membrane

UD Chowdhury, A Paul, BL Bhargava - Biophysical Chemistry, 2023 - Elsevier
Tau proteins are recently gaining a lot of interest due to their active role in causing a range
of tauopathies. Molecular mechanisms underlying the tau interaction with the neuronal …

Unraveling the molecular mechanisms of ALS: a network biology and structural modeling approach of investigating the impact of C9orf72 mutations

AK Alzahrani, A AS, M Imran - Journal of Biomolecular Structure …, 2024 - Taylor & Francis
C9orf72 is a major genetic factor in Amyotrophic Lateral Sclerosis (ALS), a
neurodegenerative disorder affecting brain and spinal cord neurons, and comprehending its …

Mechanistic insights into the polymorphic associations and cross-seeding of Aβ and hIAPP in the presence of histidine tautomerism: an all-atom molecular dynamic …

A Salimi, S Chatterjee, JY Lee - International Journal of Molecular …, 2022 - mdpi.com
Hundreds of millions of people around the world have been affected by Type 2 diabetes
(T2D) which is a metabolic disorder. Clinical research has revealed T2D as a possible risk …