How molecular size impacts RMSD applications in molecular dynamics simulations
K Sargsyan, C Grauffel, C Lim - Journal of chemical theory and …, 2017 - ACS Publications
The root-mean-square deviation (RMSD) is a similarity measure widely used in analysis of
macromolecular structures and dynamics. As increasingly larger macromolecular systems …
macromolecular structures and dynamics. As increasingly larger macromolecular systems …
Best practices for quantification of uncertainty and sampling quality in molecular simulations [Article v1. 0]
The quantitative assessment of uncertainty and sampling quality is essential in molecular
simulation. Many systems of interest are highly complex, often at the edge of current …
simulation. Many systems of interest are highly complex, often at the edge of current …
A dentin biomimetic remineralization material with an ability to stabilize collagen
S Tao, J Yang, Z Su, F Zhou, Z Wang, Y Yang, L Sun… - Small, 2022 - Wiley Online Library
The integrity of collagen matrix structure is a prerequisite for effectively inducing biomimetic
remineralization. Repeated low pH stimulation activates matrix metalloproteinases (MMPs) …
remineralization. Repeated low pH stimulation activates matrix metalloproteinases (MMPs) …
Aptamer-locker probe coupling with truncated aptamer for high-efficiency fluorescence polarization detection of zearalenone
P Ma, H Guo, H Ye, Y Zhang, Z Wang - Sensors and Actuators B: Chemical, 2023 - Elsevier
Zearalenone (ZEN) is a kind of mycotoxin with estrogen-like effect. The presence of ZEN in
cereals is potentially harmful to the health of humans. Herein, for the first time, the binding …
cereals is potentially harmful to the health of humans. Herein, for the first time, the binding …
Designing a polyvalent vaccine targeting multiple strains of varicella zoster virus using integrated bioinformatics approaches
The Varicella Zoster Virus (VZV) presents a global health challenge due to its dual
manifestations of chickenpox and shingles. Despite vaccination efforts, incomplete …
manifestations of chickenpox and shingles. Despite vaccination efforts, incomplete …
[HTML][HTML] Identification of potential SARS-CoV-2 inhibitors from South African medicinal plant extracts using molecular modelling approaches
The coronavirus is a group of viruses found in animals as well as humans and have been
detected since the 1960s. However, a newly identified form, SARS-CoV-2, has triggered a …
detected since the 1960s. However, a newly identified form, SARS-CoV-2, has triggered a …
In silico analysis of the molecular interaction and bioavailability properties between some alkaloids and human serum albumin
Human serum albumin (HSA) is an important carrier protein in plasma with various
functions, and it is exposed to glycation. Alkaloids are diverse compounds that have showed …
functions, and it is exposed to glycation. Alkaloids are diverse compounds that have showed …
Unveiling the molecular interactions between human transferrin and limonene: natural compounds in Alzheimer's disease therapeutics
Background: Neurodegeneration is a term describing an irreversible process of neuronal
damage. In recent decades, research efforts have been directed towards deepening our …
damage. In recent decades, research efforts have been directed towards deepening our …
Across the blood-brain barrier: Neurotherapeutic screening and characterization of naringenin as a novel CRMP-2 inhibitor in the treatment of Alzheimer's disease …
The discovery and developmental processes of CNS drugs have been limited by the inability
of potential drug molecules to pass through the blood-brain barrier (BBB). This presents a …
of potential drug molecules to pass through the blood-brain barrier (BBB). This presents a …
An Allosteric Inhibitory Potential of Triterpenes from Combretum racemosum on the Structural and Functional Dynamics of Plasmodium falciparum Lactate …
Multidrug resistance is a significant drawback in malaria treatment, and mutations in the
active sites of the many critical antimalarial drug targets have remained challenging …
active sites of the many critical antimalarial drug targets have remained challenging …