Results 191 to 200 of about 1,818,666 (298)

Mechanism of nimodipine in treating neurodegenerative diseases: in silico target identification and molecular dynamic simulation. [PDF]

Front Pharmacol
Zheng S, Wang Y, Tang S, Guo Y, Ma D, Jiang X.   +5 more
europepmc   +1 more source

A Surface‐engineered Microfluidic Device for Antibody‐Mediated Negative Selection of High‐Quality Sperm for Assisted Reproduction

Advanced Functional Materials, EarlyView.
This study reports a microfluidic device with a functionalized surface utilizing a polyoxazoline coating and covalently immobilized gold nanoparticles and anti‐phosphatidylserine antibody. The device efficiently eliminates pre‐apoptotic and apoptotic spermatozoa and yields sperm with substantially improved quality and low DNA damage, offering a simple ...
Soraya Rasi Ghaemi, David J. Sharkey, Nicole O. McPherson, Markos Negash Alemie, Krasimir Vasilev, Sarah A. Robertson   +5 more
wiley   +1 more source

Prediction of thermophysical properties of R-454B based on molecular dynamic simulation and SAFT-based equation of state. [PDF]

Sci Rep
Altalbawy FMA, Sead FF, Jhala R, Ramachandran T, Hamid JA, Shankhyan A, Karthikeyan A, Thatoi DN.   +7 more
europepmc   +1 more source

From Single Atoms to Nanoparticles: Pathways Toward Efficient and Durable Pt/TiO2 Photocatalysts

Advanced Functional Materials, EarlyView.
Platinum single atoms on TiO2 nanosheets evolve into clusters and nanoparticles under ethanol photoreforming and thermal treatments. By controlling deposition and post‐treatments, particle size and location on specific facets are modulated. The study reveals how stability pathways determine efficiency, guiding the design of more durable photocatalysts.
Juan José Delgado, Enqi Bu, Yaning Han, Carlos López‐Cartes, Mónica Calatayud, Huiyan Pan, Xiaowei Chen   +6 more
wiley   +1 more source

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

Advanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source

Long-term dynamic simulation of cellular systems with inhomogeneous mass distribution. [PDF]

Multibody Syst Dyn
Rabiei M, Albaruni MASI, Joshi V, Cho M, Bowling A.   +4 more
europepmc   +1 more source

Meta‐Rod Mechanical Metamaterials With Programmable Reconfiguration

Advanced Functional Materials, EarlyView.
Existing mechanical metamaterials achieve programmable large deformations in planar square or cubic configurations, restricted by required complex boundary conditions. This research proposes a 1D metamaterial, Meta‐rod, with linear, bending, twisting, area, and volume deformation modes.
Atharva Pande, Lyes Kadem, Hang Xu
wiley   +1 more source

Exploration of Natural Products for Targeting IDH1/2 Mutations in Acute Myeloid Leukemia Through Ligand-Based Pharmacophore Screening, Docking, ADME-T, and Molecular Dynamic Simulation Approaches. [PDF]

Bioinform Biol Insights
Das U, Regati DR, Kumar J, Sowdhamini R.
europepmc   +1 more source

Ferroelectricity in Antiferromagnetic Wurtzite Nitrides

Advanced Functional Materials, EarlyView.
We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa, Lin‐Ding Yuan, Stephen D. Wilson, James M. Rondinelli   +3 more
wiley   +1 more source

Identification of potential inhibitors of the main protease from feline infectious peritonitis virus using molecular docking and dynamic simulation approaches. [PDF]

PeerJ
Khan MY, Shah AU, Duraisamy N, Moawad N, ElAlaoui RN, Cherkaoui M, Hemida MG.   +6 more
europepmc   +1 more source