Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
Toxicity evaluation of microplastics to aquatic organisms through molecular simulations and fractional factorial designs
Molecular docking, molecular dynamics modelling, and fractional factorial design
methodologies were used in the current work to examine the harmful effects of ten …
methodologies were used in the current work to examine the harmful effects of ten …
Study of the adsorption mechanisms of NH3, H2S and SO2 on sepiolite using molecular dynamics simulations
J Zhou, Z Wang, ACS Alcântara, Y Ding - Clay Minerals, 2023 - cambridge.org
The adsorption mechanisms of hazardous gas molecules such as NH3, H2S and SO2 on
sepiolite have not yet been elucidated. Therefore, molecular dynamics (MD) simulations …
sepiolite have not yet been elucidated. Therefore, molecular dynamics (MD) simulations …
Effectiveness of sesquiterpene derivatives from Cinnamomum genus in nicotine replacement therapy through blocking acetylcholine nicotinate: a computational …
Cigarette smoking poses various health risks, such as increasing the susceptibility to
respiratory infections, contributing to osteoporosis, causing reproductive issues, delaying …
respiratory infections, contributing to osteoporosis, causing reproductive issues, delaying …
SARS‐CoV‐2 main protease mutation analysis via a kinematic method
X Chen, S Leyendecker… - … : Structure, Function, and …, 2023 - Wiley Online Library
Abstract The Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS‐CoV‐2) is the virus
responsible for the COVID‐19 pandemic. COVID‐19 continues to cause millions of deaths …
responsible for the COVID‐19 pandemic. COVID‐19 continues to cause millions of deaths …
Artemisinin derivatives as potential drug candidates against Mycobacterium tuberculosis: insights from molecular docking, MD simulations, PCA, MM/GBSA and …
Tuberculosis, one of the most ancient and formidable infectious diseases, primarily arises
from the pathogenic bacterium Mycobacterium tuberculosis (Mtb). Phosphoenolpyruvate …
from the pathogenic bacterium Mycobacterium tuberculosis (Mtb). Phosphoenolpyruvate …
[HTML][HTML] Comparison of intermolecular interactions of irreversible and reversible inhibitors with Bruton's tyrosine kinase via molecular dynamics simulations
X Yu, S Qiu, D Sun, P Guo, Q Li - Molecules, 2022 - mdpi.com
Bruton's tyrosine kinase (BTK) is a key protein from the TEC family and is involved in B-cell
lymphoma occurrence and development. Targeting BTK is therefore an effective strategy for …
lymphoma occurrence and development. Targeting BTK is therefore an effective strategy for …
[HTML][HTML] Quantum chemical calculations on calcium oxalate and dolichin A and their binding efficacy to lactoferrin: An in silico study using DFT, molecular docking …
Lactoferrin, a member of the transferrin family, is one of the promoter proteins for calcium
oxalate-type kidney stone formation. It exhibits a remarkable ability to interact with metals …
oxalate-type kidney stone formation. It exhibits a remarkable ability to interact with metals …
[HTML][HTML] Wordom update 2: A user-friendly program for the analysis of molecular structures and conformational ensembles
We present the second update of Wordom, a user-friendly and efficient program for
manipulation and analysis of conformational ensembles from molecular simulations. The …
manipulation and analysis of conformational ensembles from molecular simulations. The …
A Molecular Dynamics Study of the Interaction Between Graphene as a Carrier and Gemcitabine as a Chemotherapy.
FZ Ahmed, AA Ahmad… - Zanco Journal of Pure …, 2023 - zancojournal.su.edu.krd
Drug delivery is the technique or method of administering a pharmaceutical compound to
earn a more satisfactory therapeutic impact for human diseases. Based on the good …
earn a more satisfactory therapeutic impact for human diseases. Based on the good …