Adsorption of Flavonoids in a Transcriptional Regulator TtgR: Relative Binding Free Energies and Intermolecular Interactions
Antimicrobial resistance in bacteria often arises from their ability to actively identify and
expel toxic compounds. The bacterium strain Pseudomonas putida DOT-T1E utilizes its …
expel toxic compounds. The bacterium strain Pseudomonas putida DOT-T1E utilizes its …
[HTML][HTML] Computational study on the allosteric mechanism of Leishmania major IF4E-1 by 4E-interacting protein-1: Unravelling the determinants of m7GTP cap …
L Hernández-Alvarez, AB Oliveira Jr… - Computational and …, 2021 - Elsevier
During their life cycle, Leishmania parasites display a fine-tuned regulation of the mRNA
translation through the differential expression of isoforms of eukaryotic translation initiation …
translation through the differential expression of isoforms of eukaryotic translation initiation …
Traversing DNA-protein interactions between mesophilic and thermophilic bacteria: implications from their cold shock response
A Roy, S Ray - Molecular biotechnology, 2024 - Springer
Cold shock proteins (CSPs) are small, acidic proteins which contain a conserved nucleic
acid-binding domain. These perform mRNA translation acting as “RNA chaperones” when …
acid-binding domain. These perform mRNA translation acting as “RNA chaperones” when …
Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach
From the beginning of pandemic, more than 240 million people have been infected with a
death rate higher than 2%. Indeed, the current exit strategy involving the spreading of …
death rate higher than 2%. Indeed, the current exit strategy involving the spreading of …
Accelerating COVID-19 drug discovery with high-performance computing
A Heifetz - High Performance Computing for Drug Discovery and …, 2023 - Springer
The recent COVID-19 pandemic has served as a timely reminder that the existing drug
discovery is a laborious, expensive, and slow process. Never has there been such global …
discovery is a laborious, expensive, and slow process. Never has there been such global …
Exploring the interaction mechanism between antagonist and the jasmonate receptor complex by molecular dynamics simulation
M Cui, K Zhang, R Wu, J Du - Journal of Computer-Aided Molecular …, 2022 - Springer
Jasmonates induce the protein–protein interaction between the F-box protein CORONATINE
INSENSITIVE 1 (COI1) and jasmonate ZIM-domain proteins (JAZs) in the presence of …
INSENSITIVE 1 (COI1) and jasmonate ZIM-domain proteins (JAZs) in the presence of …
Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes
AK Nigam, MFD Hurley, F Li, E Konkoľová, M Klíma… - Digital …, 2024 - pubs.rsc.org
The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has led to significant global
morbidity and mortality. A crucial viral protein, the non-structural protein 14 (nsp14) …
morbidity and mortality. A crucial viral protein, the non-structural protein 14 (nsp14) …
Molecular docking and molecular dynamics simulation of wheat gluten‐derived antioxidant peptides acting through the Keap1–Nrf2 pathway
W Liu, R Liu, Q Qin, H Wang, X Zhang… - Journal of the Science …, 2024 - Wiley Online Library
BACKGROUND In our previous study, we successfully identified five peptides from wheat
gluten: Ala‐Pro‐Ser‐Tyr (APSY), Leu‐Tyr (LY), Pro‐Tyr (PY), Arg‐Gly‐Gly‐Tyr (RGGY) and …
gluten: Ala‐Pro‐Ser‐Tyr (APSY), Leu‐Tyr (LY), Pro‐Tyr (PY), Arg‐Gly‐Gly‐Tyr (RGGY) and …
Three-Dimensional Modeling of Thyroid Hormone Metabolites Binding to the Cancer-Relevant αvβ3 Integrin: In-Silico Based Study
D Tobi, E Krashin, PJ Davis, V Cody, M Ellis… - Frontiers in …, 2022 - frontiersin.org
Background Thyroid hormones (TH), T4 and T3, mediate pro-mitogenic effects in cancer
cells through binding the membrane receptor αvβ3 integrin. The deaminated analogue …
cells through binding the membrane receptor αvβ3 integrin. The deaminated analogue …
Accurate calculation of affinity changes to the close state of influenza A M2 transmembrane domain in response to subtle structural changes of adamantyl amines …
K Georgiou, A Konstantinidi, J Hutterer… - … et Biophysica Acta (BBA …, 2023 - Elsevier
Experimental binding free energies of 27 adamantyl amines against the influenza M2 (22-
46) WT tetramer, in its closed form at pH 8, were measured by ITC in DPC micelles. The …
46) WT tetramer, in its closed form at pH 8, were measured by ITC in DPC micelles. The …