Results 11 to 20 of about 603,627 (298)

Virtual Screening Approach to Identify High-Affinity Inhibitors of Serum and Glucocorticoid-Regulated Kinase 1 among Bioactive Natural Products: Combined Molecular Docking and Simulation Studies

Molecules, 2020
Serum and glucocorticoid-regulated kinase 1 (SGK1) is a serine/threonine kinase that works under acute transcriptional control by several stimuli, including serum and glucocorticoids.
Taj Mohammad, Shiza Siddiqui, Anas Shamsi, Mohamed F. Alajmi, Afzal Hussain, Asimul Islam, Faizan Ahmad, Md. Imtaiyaz Hassan   +7 more
doaj   +1 more source

Molecular dynamics in arbitrary geometries : parallel evaluation of pair forces [PDF]

, 2007
A new algorithm for calculating intermolecular pair forces in molecular dynamics (MD) simulations on a distributed parallel computer is presented. The arbitrary interacting cells algorithm (AICA) is designed to operate on geometrical domains defined by ...
Allen M.P., Fischer K., Gellert W., Graham B. Macpherson, Jason M. Reese, Macpherson G.B., Rapaport D.C.   +6 more
core   +5 more sources

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

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

Molecular dynamics recipes for genome research [PDF]

, 2017
Molecular dynamics (MD) simulation allows one to predict the time evolution of a system of interacting particles. It is widely used in physics, chemistry and biology to address specific questions about the structural properties and dynamical mechanisms ...
Biagini, Tommaso, Capocefalo, Daniele, Castellana, Stefano, Chillemi, Giovanni, Fusilli, Caterina, Grottesi, Alessandro, Mazza, Tommaso, Mazzoccoli, Gianluigi, Vescovi, Angelo Luigi   +8 more
core   +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