Applications of molecular dynamics simulation in protein study
Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study
protein structure-related questions. Starting from the early simulation study on the …
protein structure-related questions. Starting from the early simulation study on the …
Interaction of SARS-CoV-2 with host cells and antibodies: experiment and simulation
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent of
the devastating global COVID-19 pandemic announced by WHO in March 2020. Through …
the devastating global COVID-19 pandemic announced by WHO in March 2020. Through …
Telaprevir is a potential drug for repurposing against SARS-CoV-2: computational and in vitro studies
Drug repurposing is an important approach to the assignment of already approved drugs for
new indications. This technique bypasses some steps in the traditional drug approval …
new indications. This technique bypasses some steps in the traditional drug approval …
Cetaceans as bio-indicators revealed the increased risks of triclosan exposure and associated thyroid hormone disruption during the COVID-19 pandemic
The global surge in disinfection practices from the COVID-19 response has raised concerns
about the marine exposure to the hazardous ingredients in disinfectant products, including …
about the marine exposure to the hazardous ingredients in disinfectant products, including …
Molecular dynamics simulations highlight the altered binding landscape at the spike-ACE2 interface between the Delta and Omicron variants compared to the SARS …
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) B. 1.1. 529 variant
(Omicron), represents a significant deviation in genetic makeup and function compared to …
(Omicron), represents a significant deviation in genetic makeup and function compared to …
DFT and MD simulation investigation of favipiravir as an emerging antiviral option against viral protease (3CLpro) of SARS-CoV-2
P Yadav, M Rana, P Chowdhury - Journal of Molecular Structure, 2021 - Elsevier
As per date, around 20 million COVID-19 cases reported from across the globe due to a tiny
125 nm sized virus: SARS-CoV-2 which has created a pandemic and left an unforgettable …
125 nm sized virus: SARS-CoV-2 which has created a pandemic and left an unforgettable …
Molecular insights and optimization strategies for the competitive binding of engineered ACE2 proteins: A multiple replica molecular dynamics study
J Sun, X Liu, S Zhang, M Li, Q Zhang… - Physical Chemistry …, 2023 - pubs.rsc.org
The COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus-2
(SARS-CoV-2) continues to spread globally, and rapid viral evolution and the emergence of …
(SARS-CoV-2) continues to spread globally, and rapid viral evolution and the emergence of …
Molecular insights into the differential dynamics of SARS-CoV-2 variants of concern
Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has affected the
lives and livelihood of millions of individuals around the world. It has mutated several times …
lives and livelihood of millions of individuals around the world. It has mutated several times …
Neoechinulin A as a Promising SARS-CoV-2 Mpro Inhibitor: In Vitro and In Silico Study Showing the Ability of Simulations in Discerning Active from Inactive Enzyme …
The COVID-19 pandemic and its continuing emerging variants emphasize the need to
discover appropriate treatment, where vaccines alone have failed to show complete …
discover appropriate treatment, where vaccines alone have failed to show complete …
Toward a regulatory pathway for the use of in silico trials in the CE marking of medical devices
F Pappalardo, J Wilkinson, F Busquet… - IEEE Journal of …, 2022 - ieeexplore.ieee.org
In Silico Trials methodologies will play a growing and fundamental role in the development
and de-risking of new medical devices in the future. While the regulatory pathway for Digital …
and de-risking of new medical devices in the future. While the regulatory pathway for Digital …