Results 31 to 40 of about 633,406 (289)

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 lead clusters

, 2001
Molecular dynamics simulations of nanometer-sized lead clusters have been performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf 269/270}, 1109 (1992)).
A. Guinier, A. Landa, A. S. Clarke, B. D. Hall, B. E. Warren, B. Raoult, C. Herring, C. Herring, C. L. Cleveland, C. L. Cleveland, C. L. Cleveland, C. L. Cleveland, C. P. Toh, C. Y. Yang, D. Zanchet, F. Baletto, F. Ercolessi, F. Ercolessi, H. S. Lim, H. S. Lim, J. Farges, J. Farges, J. G. Allpress, J. M. Soler, J. P. K Doye, K. F. Peters, K. Michaelian, L. D. Marks, L. D. Marks, L. D. Marks, L. J. Lewis, M.-F. de Feraudy, P. Buffat, R. Defay, S. C. Hendy, S. Ino, S. Ino, T. P. Martin   +37 more
core   +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

Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools. [PDF]

, 2016
This review discusses the use of molecular modeling tools, together with existing experimental findings, to provide a complete atomic-level description of enzyme dynamics and function.
Chang, Chia-En A, Huang, Yu-Ming M, Mueller, Leonard J, You, Wanli   +3 more
core   +2 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 Detonation Instability

, 2008
After making modifications to the Reactive Empirical Bond Order potential for Molecular Dynamics (MD) of Brenner et al. in order to make the model behave in a more conventional manner, we discover that the new model exhibits detonation instability, a ...
Andrew J. Heim, Edward M. Kober, Niels Grønbech-Jensen, Timothy C. Germann, W. Fickett   +4 more
core   +1 more source

Molecular Dynamics simulations of concentrated aqueous electrolyte solutions [PDF]

, 2010
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena.
Carles Calero, Jordi Faraudo, Marcel Aguilella-Arzo, Phang S., Robinson R.A.   +4 more
core   +2 more sources

Structure and dynamics of the E. coli chemotaxis core signaling complex by cryo-electron tomography and molecular simulations [PDF]

, 2020
To enable the processing of chemical gradients, chemotactic bacteria possess large arrays of transmembrane chemoreceptors, the histidine kinase CheA, and the adaptor protein CheW, organized as coupled core-signaling units (CSU). Despite decades of study,
Cassidy, Keith, Himes, Benjamin A., Luthey-Schulten, Z., Ma, Jun, Parkinson, John S., Stansfeld, Phillip J., Sun, Dapeng, Zhang, Peijun, Zhao, Gongpu   +8 more
core   +1 more source

Structural instability impairs function of the UDP‐xylose synthase 1 Ile181Asn variant associated with short‐stature genetic syndrome in humans

FEBS Letters, EarlyView.
The Ile181Asn variant of human UDP‐xylose synthase (hUXS1), associated with a short‐stature genetic syndrome, has previously been reported as inactive. Our findings demonstrate that Ile181Asn‐hUXS1 retains catalytic activity similar to the wild‐type but exhibits reduced stability, a looser oligomeric state, and an increased tendency to precipitate ...
Tuo Li, Pedro A. Sánchez‐Murcia, Bernd Nidetzky   +2 more
wiley   +1 more source