Results 31 to 40 of about 628,558 (285)

Extended Dislocations in Plastically Deformed Metallic Nanoparticles

Nanomaterials and Nanotechnology, 2016
In the present study, the sawtooth nature of compressive loading of metallic nanoparticles is observed using a molecular dynamics simulation. The atomic structure evolution confirmed that extended dislocations are the main defects split into two ...
Bin Zheng, Yi-Nong Wang, Min Qi, Huiling Du   +3 more
doaj   +1 more source

Molecular basis of Bcl-X(L)-p53 interaction: insights from molecular dynamics simulations. [PDF]

PLoS ONE, 2011
Bcl-X(L), an antiapoptotic Bcl-2 family protein, plays a central role in the regulation of the apoptotic pathway. Heterodimerization of the antiapoptotic Bcl-2 family proteins with the proapoptotic family members such as Bad, Bak, Bim and Bid is a ...
Nagakumar Bharatham, Seung-Wook Chi, Ho Sup Yoon   +2 more
doaj   +1 more source

Molecular dynamics simulations of cascade events in AlN

Results in Materials, 2023
The radiation tolerance and the ability to retain its piezoelectric response make aluminum nitride (AlN) a good candidate for emerging sensing technologies in nuclear reactor environments.
Michaela Kempner, Jesse M. Sestito, Yan Wang, Eva Zarkadoula   +3 more
doaj   +1 more source

Molecular dynamics simulations of ballistic annihilation

, 2006
Using event-driven molecular dynamics we study one- and two-dimensional ballistic annihilation. We estimate exponents $\xi$ and $\gamma$ that describe the long-time decay of the number of particles ($n(t)\sim t^{-\xi}$) and of their typical velocity ($v ...
Adam Lipowski, António L. Ferreira, D. C. Rapaport, D. E. Knuth, Dorota Lipowska   +4 more
core   +1 more source

Thermodiffusion in model nanofluids by molecular dynamics simulations [PDF]

, 2007
In this work, a new algorithm is proposed to compute single particle (infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics simulations through the estimation of the thermophoretic force that applies on a solute particle.
Bird R. B., Bird R. B., Boon J. P., Cussler E. L., de Groot S. R., G. Galliero, Hansen J.-P., Jolly D. L., S. Volz, Zhang M.   +9 more
core   +3 more sources

Computational Spectroscopy and Reaction Dynamics

CHIMIA, 2011
Physico- and bio-chemical processes on the femto- to picosecond time scale are ideally suited to be investigated with all-atom simulations.
Pierre-Andre Cazade, Stephan Lutz, Myung Won Lee, Markus Meuwly   +3 more
doaj   +1 more source

Coarse Graining RNA Nanostructures for Molecular Dynamics Simulations [PDF]

, 2010
A series of coarse-grained models have been developed for the study of the molecular dynamics of RNA nanostructures. The models in the series have one to three beads per nucleotide and include different amounts of detailed structural information.
Bruce A Shapiro, Ercolessi F, Gopal S M, Maxim Paliy, Nielsen S O, Paliy M, Roderick Melnik   +6 more
core   +3 more sources

The structural integrity of human TFF1 under reducing conditions

Redox Biology
The trefoil factor family (TFF) comprises three secretory peptides (TFF1, TFF2, TFF3) that regulate diverse physiological processes to maintain gastrointestinal mucosal integrity and homeostasis.
Dilsah Nur Elmaci, Gene Hopping, Werner Hoffmann, Markus Muttenthaler, Matthias Stein   +4 more
doaj   +1 more source

Molecular dynamics simulations of glassy polymers

, 2009
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg.
Agapov, Aichele, Aichele, Alba-Simionesco, Alcoutlabi, Alexey Lyulin, Alexiadis, Andreanov, Angell, Angell, Baljon, Baljon, Baschnagel, Baschnagel, Bennemann, Bernabei, Bernabei, Berriot, Berthier, Berthier, Binder, Binder, Binder, Binder, Bohme, Boyce, Brodeck, Brüning, Buchholz, Bulacu, Bunker, Cavallo, Chaudhuri, Chen, Chong, Chong, Chopra, Chow, Colmenero, Colmenero, Colmenero, Colmenero, de Gennes, De Michele, Debenedetti, Ding, Dotson, Dudowicz, Ediger, Efremov, Ellison, Ellison, Fakhraai, Fakhraai, Fetters, Fetters, Flenner, Flenner, Foffi, Forrest, Forrest, Fredrickson, Fryer, Fuchs, Fukao, Fukao, Fukao, Gallo, Glotzer, Govaert, Granick, Grohens, Götze, Haward, Herminghaus, Herminghaus, Heuer, Hintermeyer, Hoy, Hoy, Hoy, Huth, Jain, Jain, Jain, Jean-Louis Barrat, Jörg Baschnagel, Keddie, Keys, Kim, Kim, Kob, Kob, Krakoviack, Krakoviack, Kramer, Krushev, Krushev, Kumar, Kunal, Lee, Likhtman, Lipson, Lobe, Lodge, Long, Lund, Lupaşcu, Lyulin, Lyulin, Lyulin, Lyulin, Lyulin, Lyulin, Makke, Manias, Mansfield, Mayer, Mayr, McCarty, McCoy, McKechnie, McLeish, Merabia, Merabia, Metatla, Meyer, Meyer, Meyer, Meyer, Mittal, Montes, Moreno, Moreno, Moreno, Morita, Murtola, Muthukumar, Müller-Plathe, Napolitano, Napolitano, Narros, Ngai, Oleinik, Papakonstantopoulos, Papakonstantopoulos, Papakonstantopoulos, Paul, Paul, Peter, Peter, Peter, Peter, Peter, Peter, Peter, Priestley, Riggleman, Riggleman, Riggleman, Riggleman, Riggleman, Rottler, Rottler, Rottler, Rottler, Rottler, Salamatina, Sarva, Scheidler, Scheidler, Scheidler, Schweizer, Serghei, Serghei, Servantie, Sharp, Signorini, Smith, Smith, Smith, Sokolov, Soldera, Sperl, Starr, Starr, Strauch, Sundararajan, Szamel, Tanguy, Teboul, Theodorou, Torres, Truskett, Tsalikis, Tsamados, Tsui, Utz, Vallee, Vallee, van Melick, van Melick, Van Workum, Varnik, Varnik, Varnik, Varnik, Vettorel, Vogel, Voigtmann, Vollmayr, Vollmayr, Vorselaars, Vorselaars, Warren, Wittmer, Xu, Yamamoto, Yan, Yoshimoto, Yoshimoto, Yoshimoto, Zaccarelli, Zamponi   +223 more
core   +3 more sources

Time after time – circadian clocks through the lens of oscillator theory

FEBS Letters, EarlyView.
Oscillator theory bridges physics and circadian biology. Damped oscillators require external drivers, while limit cycles emerge from delayed feedback and nonlinearities. Coupling enables tissue‐level coherence, and entrainment aligns internal clocks with environmental cues.
Marta del Olmo, Carolin Ector, Hanspeter Herzel   +2 more
wiley   +1 more source