Results 191 to 200 of about 1,015,340 (312)

Tribological behavior of high-entropy alloy FeNiCrMn: a molecular dynamics simulation study. [PDF]

RSC Adv
Yang N, Liu H, Xu F, He Q, Liu X, Mi N.
europepmc   +1 more source

Identification of the antiepileptic racetam binding site in the vesicle synaptic protein 2A by molecular dynamics and docking simulations

, 2015
José eCorrea-Basurto, Roberto I. eCuevas-Hernández, Bryan V. ePhillips-Farfán, Marlet eMartínez-Archundia, Antonio eRomo-Mancillas, Gema L. eRamírez-Salinas, Óscar A. ePérez-González, José eTrujillo-Ferrara, Julieta Griselda Mendoza‐Torreblanca   +8 more
openalex   +1 more source

Diamond machining of silicon: A review of advances in molecular dynamics simulation

, 2015
S. Goel, Xichun Luo, Anupam Agrawal, R. Reuben   +3 more
semanticscholar   +1 more source

Unified approach for molecular dynamics and density-functional theory.

Physical Review Letters, 1985
R. Car, M. Parrinello
semanticscholar   +1 more source

Functional Materials for Environmental Energy Harvesting in Smart Agriculture via Triboelectric Nanogenerators

Advanced Functional Materials, EarlyView.
This review explores functional and responsive materials for triboelectric nanogenerators (TENGs) in sustainable smart agriculture. It examines how particulate contamination and dirt affect charge transfer and efficiency. Environmental challenges and strategies to enhance durability and responsiveness are outlined, including active functional layers ...
Rafael R. A. Silva, Giulio Fatti, Emanuel Carlos, Guilherme Ferreira, Sumita Goswami, Suman Nandy, Luiz H. C. Mattoso, Elvira Fortunato, Caio G. Otoni, Rodrigo Martins   +9 more
wiley   +1 more source

Revealing the molecular mechanisms of levofloxacin-induced cognitive impairment and epilepsy: an integrated bioinformatics and molecular dynamics simulation. [PDF]

BMC Pharmacol Toxicol
Zhang Y, Wu Y, Du J, Chen J, Yu H, Yang K, Huang F, Xie J, Peng J.   +8 more
europepmc   +1 more source

Efficient Polarization Solvers for Classical Molecular Dynamics Simulations

, 2019
Dominique Nocito
openalex   +1 more source

MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley   +1 more source

In Silico Prediction of Potential pTLR7/pSTING Dual-Targeting Ligands via Virtual Screening and Molecular Dynamics Simulation. [PDF]

Int J Mol Sci
Liu C, Qin Z, Bai L, Xu X, Ge W, Li Z, Li J.   +6 more
europepmc   +1 more source

Molecular Dynamics Simulations of Charged Nanodroplets

, 2011
Elias Ahadi
openalex   +2 more sources