Results 171 to 180 of about 1,818,666 (298)

Modelling Mobility of Hunter-Gatherer Populations: A Dynamic Simulation Approach Based on Cellular Automata. [PDF]

J Archaeol Method Theory
Hewitt RJ, Alcaraz-Castaño M, Hernandez VC, Morley MW.   +3 more
europepmc   +1 more source

Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions

Advanced Functional Materials, EarlyView.
Porphyrin core metalation in indium‑oxo SURMOFs enables systematic tuning of band edge positions without altering the crystal structure. First‑principles calculations reveal type‑I and type‑II heterostructures as well as multi‑junction energy cascades, establishing a modular strategy for exciton funneling and charge separation in optoelectronic ...
Puja Singhvi, Nina Vankova, Thomas Heine
wiley   +1 more source

VPS35 D620N mutation impairs neurogenesis and promotes ferroptosis in Parkinson's disease by using molecular docking, molecular dynamic simulation, and cellular model. [PDF]

Front Aging Neurosci
Jiang M, Deng X, Qiu Z, Fu Y, Qiu Z, Zhang J, Fu H, Li J, Luo Y, Cui X.   +9 more
europepmc   +1 more source

Molecular dynamics simulations

Molecular dynamics simulations
identifier:oai:t2r2.star.titech.ac.jp ...
openaire  

Photoswitching Conduction in Framework Materials

Advanced Functional Materials, EarlyView.
This mini‐review summarizes recent advances in state‐of‐the‐art proton and electron conduction in framework materials that can be remotely and reversibly switched on and off by light. It discusses the various photoswitching conduction mechanisms and the strategies employed to enhance photoswitched conductivity.
Helmy Pacheco Hernandez, Stefan Hecht, Wolfgang Wenzel, Lars Heinke, Mariana Kozlowska   +4 more
wiley   +1 more source

Molecular docking and dynamic simulation of marine natural products from soft coral-derived microbes against SARS-CoV-2 main protease and spike protein. [PDF]

Sci Rep
Anthikapalli NVA, Patil VS, Alugoju P, Bhandare VV, Prasad A, Jalalpure SS.   +5 more
europepmc   +1 more source

Magnetic Control of Chiral Hybridized Phonon Magnetic Moments in Ferrimagnets Fe2‐xZnxMo3O8

Advanced Functional Materials, EarlyView.
Helicity‐resolved magneto‐Raman spectroscopy reveals magnetic control of chiral phonon magnetic moments in polar ferrimagnet (ZnxFe2−xMo3O₈). Large spontaneous zero‐field phonon splittings, selective phonon–magnon coupling, and asymmetric Zeeman responses demonstrate that phonon chirality is governed by magnon‐phonon coupling and magnetization.
Youngsu Choi, Dirk Wulferding, Amit Pawbake, Clément Faugeras, Sivasakthi Kuppusamy, Raman Sankar, Gichan Son, Jeongwoo Kim, Kwang‐Yong Choi   +8 more
wiley   +1 more source

Role of gut microbiota metabolites against vein graft restenosis: insights from network pharmacology, molecular docking and molecular dynamic simulation. [PDF]

BMC Med Genomics
Li Z, Liu X, Bai Y, Bai Y, Guo Z.
europepmc   +1 more source

Smart, Bio‐Inspired Polymers and Bio‐Based Molecules Modified by Zwitterionic Motifs to Design Next‐Generation Materials for Medical Applications

Advanced Functional Materials, EarlyView.
Bio‐based and (semi‐)synthetic zwitterion‐modified novel materials and fully synthetic next‐generation alternatives show the importance of material design for different biomedical applications. The zwitterionic character affects the physiochemical behavior of the material and deepens the understanding of chemical interaction mechanisms within the ...
Theresa M. Lutz, Jonas De Breuck, Sahar Salehi, Meike N. Leiske   +3 more
wiley   +1 more source

Molecular Docking and dynamic simulation analysis of flavonoid derivatives as COX-2 inhibitors. [PDF]

In Silico Pharmacol
Janakiramulu P, Mamidala E.
europepmc   +1 more source