Results 21 to 30 of about 6,542,741 (296)

Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies

Journal of Molecular Structure, 2020
Azadirachta Indica (Neem) extracts have been known for their anti-bacterial and other effects since ancient times. The present work examines the inhibitory activity of Neem extracts on Papain like protease (PLpro) of the novel coronavirus SARS-CoV-2. The
Nabajyoti Baildya, A. A. Khan, N. Ghosh, Tanmoy Dutta, A. Chattopadhyay   +4 more
semanticscholar   +1 more source

Combined DFT and MD simulation approach for the study of SO2 and CO2 adsorption on graphite (111) surface in aqueous medium

Current Research in Green and Sustainable Chemistry, 2021
In this study, density functional theory (DFT) calculations combined with molecular dynamics (MD) simulation have been used to understand the adsorption mechanism of sulfur dioxide (SO2) and carbon dioxide (CO2) on the graphite surface in aqueous medium,
M. Khnifira, A. Mahsoune, M. E. Belghiti, L. Khamar, M. Sadiq, M. Abdennouri, Noureddine Barka   +6 more
semanticscholar   +1 more source

Molecular Dynamics Simulation Studies of Properties, Preparation, and Performance of Silicon Carbide Materials: A Review

Energies, 2023
Silicon carbide (SiC) materials are widely applied in the field of nuclear materials and semiconductor materials due to their excellent radiation resistance, thermal conductivity, oxidation resistance, and mechanical strength. The molecular dynamics (MD)
Zefan Yan, Rongzheng Liu, Bing Liu, Youlin Shao, Malin Liu   +4 more
doaj   +1 more source

Thiazolo-pyridopyrimidines: An in silico evaluation as a lead for CDK4/6 inhibition, synthesis and cytotoxicity screening against breast cancer cell lines [PDF]

BioImpacts
Introduction: Pyridopyrimidines belong to a class of compounds characterized by the presence of nitrogen as heteroatoms. These compounds exhibit diverse biological effects, particularly showing promise as anticancer agents, including actions that inhibit
Chaithra R Shetty, C. S. Shastry, Parasuraman P, Srinivas Hebbar   +3 more
doaj   +1 more source

Identifying novel sphingosine kinase 1 inhibitors as therapeutics against breast cancer

Journal of Enzyme Inhibition and Medicinal Chemistry, 2020
Sphingosine kinase 1 (SphK1) is a promising therapeutic target against several diseases including mammary cancer. The aim of present work is to identify a potent lead compound against breast cancer using ligand-based virtual screening, molecular docking,
Faez Iqbal Khan, Dakun Lai, Razique Anwer, Iffat Azim, Mohd Kalim Ahmad Khan   +4 more
doaj   +1 more source

Discovery of a Novel Dual Targeting Peptide for Human Glioma: From In Silico Simulation to Acting as Targeting Ligand [PDF]

Advanced Pharmaceutical Bulletin
Purpose: Receptor-mediated transcytosis (RMT) is a more specific, highly efficient, and reliable approach to crossing the blood-brain-barrier (BBB) and releasing the therapeutic cargos into the brain parenchyma.
Negar Sedghi Aminabad, Yousef Saeedi, Jamal Adiban, Mahdieh Nemati, Donya Shaterabadi, Farhood Najafi, Reza Rahbarghazi, Mehdi Talebi, Amir Zarebkohan   +8 more
doaj   +1 more source

Study of the doping effect on mechanical properties and thermal stability of Ni3Al−Cr alloy by molecular dynamic simulation [PDF]

E3S Web of Conferences
Atomic-scale structural analysis has clearly demonstrated the important role of nickel-based materials in providing cohesion. In this paper, we present a theoretical study of pure Ni3Al doped with various percentages of chrome (Cr), and we conducted ...
Mjidila Hanae, Nague Ikrame, Loudifa Fatima-ezzahra, Elouardi Mariem, Jouaiti Ahmed   +4 more
doaj   +1 more source

Combination of coarse-grained molecular dynamics simulations and small-angle X-ray scattering experiments

Biophysics and Physicobiology, 2019
The combination of molecular dynamics (MD) simulations and small-angle X-ray scattering (SAXS), called the MD-SAXS method, is efficient for investigating protein dynamics.
Toru Ekimoto, Yuichi Kokabu, Tomotaka Oroguchi, Mitsunori Ikeguchi   +3 more
doaj   +1 more source

Direct NOE simulation from long MD trajectories [PDF]

Journal of Magnetic Resonance, 2016
A software package, MD2NOE, is presented which calculates Nuclear Overhauser Effect (NOE) build-up curves directly from molecular dynamics (MD) trajectories. It differs from traditional approaches in that it calculates correlation functions directly from the trajectory instead of extracting inverse sixth power distance terms as an intermediate step in ...
G, Chalmers, J N, Glushka, B L, Foley, R J, Woods, J H, Prestegard   +4 more
openaire   +2 more sources

Cross-scale analysis of nickel Superalloy fatigue using Markov state model-molecular dynamics method

Materials & Design, 2021
Molecular dynamics (MD) simulation is an advanced method in microscale modelling of material but it depends on the complexity of the model. The performance of MD simulation is poor once the model size is huge. To accelerate the computing of MD simulation,
Jianfeng Huang, Don McGlinchey, Yi Chen, Daniel McMahon   +3 more
doaj   +1 more source