Results 1 to 10 of about 6,542,741 (296)

GENESIS CGDYN: large-scale coarse-grained MD simulation with dynamic load balancing for heterogeneous biomolecular systems. [PDF]

Nat Commun, 2023
Residue-level coarse-grained (CG) molecular dynamics (MD) simulation is widely used to investigate slow biological processes that involve multiple proteins, nucleic acids, and their complexes. Biomolecules in a large simulation system are distributed non-
Jung J, Tan C, Sugita Y.
europepmc   +2 more sources

GPU IMPLEMENTATION OF ATOMIC FLUID MD SIMULATION.

TASK Quarterly, 2022
A computer simulation of an atomic fluid on a GPU was implemented using the CUDA architecture. It was shown that the programming model for efficient numerical computing applications was changing with the development of the CUDA architecture.
ALEKSANDER DAWID
doaj   +2 more sources

Virtual screening, molecular docking, MD simulation studies, DFT calculations, ADMET, and drug likeness of Diaza-adamantane as potential MAPK^ERK inhibitors. [PDF]

Front Pharmacol
Introduction: Multiple sclerosis (MS) is an autoimmune and inflammatory disease that destroys the protective coating of central nervous system (CNS) nerve fibers and affects over 2.8 million people worldwide.
Gheidari D, Mehrdad M, Hoseini F.
europepmc   +2 more sources

5-(2-Carboxyethenyl)-Isatin Derivatives as Anticancer Agents: QSAR, Molecular Docking and Molecular Dynamic Simulation Analysis [PDF]

Journal of Sciences, Islamic Republic of Iran, 2021
Isatin and its analogues have been shown anticancer activity against various cancer cell lines via restrainting cancer cell proliferation and tumor growth.
Leila Emami, zeinab faghih, Masood Fereidoonnezhad, soghra khabnadideh, Farnaz Salehi, Amirhosein Abbasi, Amir Hosein Sakhteman   +6 more
doaj   +1 more source

Synthesis of N-phenethyl-p-methoxycinnamamide and N-morpholinyl-p-methoxycinnamamide, In Vitro and In Silico Study as α-Glucosidase Inhibitor

Indonesian Journal of Chemistry, 2022
Aromatic ginger (Kaempferia galanga L.) is one of the natural sources containing ethyl-p-methoxycinnamate, which is known to have beneficial activity, especially as an α-glucosidase inhibitor.
Herlina Rasyid, Firdaus Firdaus, Syadza Firdausiah, Nunuk Hariani Soekamto, Seniwati Seniwati, Riska Mardiyanti, Reynaldi Reynaldi, Andi Eka Sri Rahayu, Wahyu Dita Saputri   +8 more
doaj   +1 more source

Nilotinib repositioning in cancers implying Cx43 tumorigenesis process [PDF]

World Cancer Research Journal, 2021
Objective: Among the 21 human connexins, the ubiquitous protein Cx43 is the most abundant in many cell types. It is also associated with the tumorigenic process and the formation of metastases in several types of common cancers such as breast and ...
S. Berrahoui, S. Cherrak, M. Saker, H. Merzouk, M. Dali-Sahi   +4 more
doaj   +1 more source

Metastable hybridized structure transformation in amorphous carbon films during friction—A study combining experiments and MD simulation

Friction, 2023
Amorphous carbon films have attracted substantial interest due to their exceptional mechanical and tribological properties. Previous studies revealed that the amorphous carbon films exhibited lower coefficient of friction (COF) because of the ...
Yefei Zhou, Zhihao Chen, Tao Zhang, Silong Zhang, X. Xing, Qingxiang Yang, Dongyang Li   +6 more
semanticscholar   +1 more source

Molecular interaction of inhibitors with human brain butyrylcholinesterase

EXCLI Journal : Experimental and Clinical Sciences, 2021
Alzheimer’s disease is a topic of deep research interest across the global scientific community. Butyrylcholinesterase (BuChE) is an important enzyme, and an interesting anti-Alzheimer’s target.
Shazi Shakil
doaj   +1 more source

DFT Calculation and MD Simulation Studies on Gemini Surfactant Corrosion Inhibitor in Acetic Acid Media

Polymers, 2023
Gemini surfactant corrosion inhibitor (CI) is one type of CI mainly used in mitigating corrosion in the complex system of oil/gas production industries.
Mohd Sofi Numin, K. Jumbri, K. Kee, Almila Hassan, N. Borhan, J. Matmin   +5 more
semanticscholar   +1 more source

Insights into the Interaction between Polyphenols and β-Lactoglobulin through Molecular Docking, MD Simulation, and QM/MM Approaches

ACS Omega, 2022
In this work, we have explored the interaction of three different polyphenols with the food protein β-lactoglobulin. Antioxidant activities of polyphenols are influenced by complexation with the protein. However, studies have shown that polyphenols after
Indrani Baruah, Chayanika Kashyap, A. Guha, Gargi Borgohain   +3 more
semanticscholar   +1 more source