Progress in simulation studies of insulin structure and function
B Gorai, H Vashisth - Frontiers in endocrinology, 2022 - frontiersin.org
Insulin is a peptide hormone known for chiefly regulating glucose level in blood among
several other metabolic processes. Insulin remains the most effective drug for treating …
several other metabolic processes. Insulin remains the most effective drug for treating …
Spatially resolved hydration thermodynamics in biomolecular systems
S Mukherjee, LV Schäfer - The Journal of Physical Chemistry B, 2022 - ACS Publications
Water is essential for the structure, dynamics, energetics, and thus the function of
biomolecules. It is a formidable challenge to elicit, in microscopic detail, the role of the …
biomolecules. It is a formidable challenge to elicit, in microscopic detail, the role of the …
Tug-of-war between internal and external frictions and viscosity dependence of rate in biological reactions
The role of water in biological processes is studied in three reactions, namely, the Fe-CO
bond rupture in myoglobin, GB1 unfolding, and insulin dimer dissociation. We compute both …
bond rupture in myoglobin, GB1 unfolding, and insulin dimer dissociation. We compute both …
Entropy tug-of-war determines solvent effects in the liquid–liquid phase separation of a globular protein
Liquid–liquid phase separation (LLPS) plays a key role in the compartmentalization of cells
via the formation of biomolecular condensates. Here, we combined atomistic molecular …
via the formation of biomolecular condensates. Here, we combined atomistic molecular …
Structural Stabilization of Clinically Oriented Oligomeric Proteins During their Transit through Synthetic Secretory Amyloids
JM Sánchez, H López‐Laguna, E Parladé… - Advanced …, 2024 - Wiley Online Library
Developing time‐sustained drug delivery systems is a main goal in innovative medicines.
Inspired by the architecture of secretory granules from the mammalian endocrine system it …
Inspired by the architecture of secretory granules from the mammalian endocrine system it …
Non-Markovian rate theory on a multidimensional reaction surface: Complex interplay between enhanced configuration space and memory
A theory of barrier crossing rate on a multidimensional reaction energy surface is presented.
The theory is a generalization of the earlier theoretical schemes to higher dimensions, with …
The theory is a generalization of the earlier theoretical schemes to higher dimensions, with …
Diffusion in a two-dimensional energy landscape in the presence of dynamical correlations and validity of random walk model
Diffusion in a multidimensional energy surface with minima and barriers is a problem of
importance in statistical mechanics and it also has wide applications, such as protein …
importance in statistical mechanics and it also has wide applications, such as protein …
Rate theory of gas–liquid nucleation: Quest for the elusive quantitative accuracy
The task of a first principles theoretical calculation of the rate of gas–liquid nucleation has
remained largely incomplete despite the existence of reliable results from unbiased …
remained largely incomplete despite the existence of reliable results from unbiased …
Conformational ensemble of amyloid-forming semenogelin 1 peptide SEM1 (68–107) by NMR spectroscopy and MD simulations
D Sanchugova, A Kusova, A Bikmullin… - Journal of Structural …, 2022 - Elsevier
Abstract SEM1 (68–107) is a peptide corresponding to the region of semenogelin 1 protein
from 68 to 107 amino acid position. SEM1 (68–107) is an abundant component of semen …
from 68 to 107 amino acid position. SEM1 (68–107) is an abundant component of semen …
Insulin aspart dimer dissociation in water
Y Chaudhary, P Bhimalapuram - The Journal of Chemical Physics, 2022 - pubs.aip.org
The insulin hormone is stored in the hexameric form and dissociates to the dimeric form and
finally to the active monomeric form. When insulin secretion is impaired, thereby affecting …
finally to the active monomeric form. When insulin secretion is impaired, thereby affecting …