Статті в журналах з теми "Atomic-level detailed simulations"
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Chrobak, Artur, Grzegorz Ziółkowski, Dariusz Chrobak, and Grażyna Chełkowska. "From Atomic Level to Large-Scale Monte Carlo Magnetic Simulations." Materials 13, no. 17 (August 21, 2020): 3696. http://dx.doi.org/10.3390/ma13173696.
Повний текст джерелаBal, Kristof M., and Erik C. Neyts. "Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations." Chemical Science 7, no. 8 (2016): 5280–86. http://dx.doi.org/10.1039/c6sc00498a.
Повний текст джерелаBottaro, Sandro, and Kresten Lindorff-Larsen. "Biophysical experiments and biomolecular simulations: A perfect match?" Science 361, no. 6400 (July 26, 2018): 355–60. http://dx.doi.org/10.1126/science.aat4010.
Повний текст джерелаMulholland, Adrian J. "Computational enzymology: modelling the mechanisms of biological catalysts." Biochemical Society Transactions 36, no. 1 (January 22, 2008): 22–26. http://dx.doi.org/10.1042/bst0360022.
Повний текст джерелаDing, Jun, Mark Asta, and Robert O. Ritchie. "On the question of fractal packing structure in metallic glasses." Proceedings of the National Academy of Sciences 114, no. 32 (July 25, 2017): 8458–63. http://dx.doi.org/10.1073/pnas.1705723114.
Повний текст джерелаComitani, Federico, Claudio Melis, and Carla Molteni. "Elucidating ligand binding and channel gating mechanisms in pentameric ligand-gated ion channels by atomistic simulations." Biochemical Society Transactions 43, no. 2 (April 1, 2015): 151–56. http://dx.doi.org/10.1042/bst20140259.
Повний текст джерелаArtyukhov, Vasilii I., Yuanyue Liu, and Boris I. Yakobson. "Equilibrium at the edge and atomistic mechanisms of graphene growth." Proceedings of the National Academy of Sciences 109, no. 38 (September 4, 2012): 15136–40. http://dx.doi.org/10.1073/pnas.1207519109.
Повний текст джерелаHerasari, Dian, Rukman Hertadi, Fida M. Warganegara, and Akhmaloka Akhmaloka. "Stability and Mobility of Lid Lipmnk in Acetonitrile by Molecular Dynamics Simulations Approach." Biosciences, Biotechnology Research Asia 15, no. 2 (June 6, 2018): 295–99. http://dx.doi.org/10.13005/bbra/2632.
Повний текст джерелаCayrel, Roger, and Matthias Steffen. "Effects of Photospheric Temperature Inhomogeneities on Lithium abundance Determinations (2D)." Symposium - International Astronomical Union 198 (2000): 437–47. http://dx.doi.org/10.1017/s0074180900167026.
Повний текст джерелаPujol-Navarro, Neret, Karina Kubiak-Ossowska, Valerie Ferro, and Paul Mulheran. "Simulating Peptide Monolayer Formation: GnRH-I on Silica." International Journal of Molecular Sciences 22, no. 11 (May 24, 2021): 5523. http://dx.doi.org/10.3390/ijms22115523.
Повний текст джерелаColvin, Michael E., Jennifer C. Sasaki, and Ngoc L. Tran. "Chemical Factors in the Action of Phosphoramidic Mustard Alkylating Anticancer Drugs: Roles for Computational Chemistry." Current Pharmaceutical Design 5, no. 8 (August 1999): 645–63. http://dx.doi.org/10.2174/1381612805666230110215849.
Повний текст джерелаTaddei, Mario, Marco Garavelli, Saeed Amirjalayer, Irene Conti, and Artur Nenov. "Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy." Molecules 28, no. 2 (January 13, 2023): 816. http://dx.doi.org/10.3390/molecules28020816.
Повний текст джерелаNolden, Markus, Agnes Scaramus, Rahim Nabbi, Frank Charlier, and Klaus Fischer-Appelt. "Radiological characterization of a German pressurized water reactor based on a highly resolved method for activity analysis and dose rate calculation." Safety of Nuclear Waste Disposal 1 (November 10, 2021): 25–26. http://dx.doi.org/10.5194/sand-1-25-2021.
Повний текст джерелаSejdiu, Besian I., and D. Peter Tieleman. "ProLint: a web-based framework for the automated data analysis and visualization of lipid–protein interactions." Nucleic Acids Research 49, W1 (May 26, 2021): W544—W550. http://dx.doi.org/10.1093/nar/gkab409.
Повний текст джерелаTang, Ming, Xiaocong Wang, Neha S. Gandhi, Bethany Lachele Foley, Kevin Burrage, Robert J. Woods, and YuanTong Gu. "Effect of hydroxylysine-O-glycosylation on the structure of type I collagen molecule: A computational study." Glycobiology 30, no. 10 (March 19, 2020): 830–43. http://dx.doi.org/10.1093/glycob/cwaa026.
Повний текст джерелаKeten, Sinan, and Markus J. Buehler. "Nanostructure and molecular mechanics of spider dragline silk protein assemblies." Journal of The Royal Society Interface 7, no. 53 (June 2, 2010): 1709–21. http://dx.doi.org/10.1098/rsif.2010.0149.
Повний текст джерелаArnittali, Maria, Anastassia N. Rissanou, Maria Amprazi, Michael Kokkinidis, and Vagelis Harmandaris. "Structure and Thermal Stability of wtRop and RM6 Proteins through All-Atom Molecular Dynamics Simulations and Experiments." International Journal of Molecular Sciences 22, no. 11 (May 31, 2021): 5931. http://dx.doi.org/10.3390/ijms22115931.
Повний текст джерелаKeskin and Alsoy Altinkaya. "A Review on Computational Modeling Tools for MOF-Based Mixed Matrix Membranes." Computation 7, no. 3 (July 18, 2019): 36. http://dx.doi.org/10.3390/computation7030036.
Повний текст джерелаF. Garrido, Pablo, Martín Calvelo, Rebeca Garcia-Fandiño, and Ángel Piñeiro. "Rings, Hexagons, Petals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes." Biomolecules 10, no. 3 (March 10, 2020): 431. http://dx.doi.org/10.3390/biom10030431.
Повний текст джерелаWang, Bin, Jinyang Xu, Chengliang Duan, Jinpeng Li, Jinsong Zeng, Jun Xu, Wenhua Gao, and Kefu Chen. "Regulatory Mechanism of Opposite Charges on Chiral Self-Assembly of Cellulose Nanocrystals." Molecules 28, no. 4 (February 15, 2023): 1857. http://dx.doi.org/10.3390/molecules28041857.
Повний текст джерелаFilipovic, N., M. Kojic, and A. Tsuda. "Modelling thrombosis using dissipative particle dynamics method." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 366, no. 1879 (July 2008): 3265–79. http://dx.doi.org/10.1098/rsta.2008.0097.
Повний текст джерелаBuchete, Nicolae-Viorel. "Unlocking the Atomic-Level Details of Amyloid Fibril Growth through Advanced Biomolecular Simulations." Biophysical Journal 103, no. 7 (October 2012): 1411–13. http://dx.doi.org/10.1016/j.bpj.2012.08.052.
Повний текст джерелаSeng, De Wen. "Simulation Techniques in the Research of Structure and Performance of Nanosized Materials." Applied Mechanics and Materials 189 (July 2012): 457–60. http://dx.doi.org/10.4028/www.scientific.net/amm.189.457.
Повний текст джерелаDehghani, Ali, Ghasem Bahlakeh, Bahram Ramezanzadeh, and Mohammad Ramezanzadeh. "Applying detailed molecular/atomic level simulation studies and electrochemical explorations of the green inhibiting molecules adsorption at the interface of the acid solution-steel substrate." Journal of Molecular Liquids 299 (February 2020): 112220. http://dx.doi.org/10.1016/j.molliq.2019.112220.
Повний текст джерелаLi, Zeng Qiang, Jun Wang, and Qi Wu. "Molecular Dynamics Simulation of the Ablation Process in Ultrashort Pulsed Laser Machining of Polycrystalline Diamond." Advanced Materials Research 500 (April 2012): 351–56. http://dx.doi.org/10.4028/www.scientific.net/amr.500.351.
Повний текст джерелаDuong, Vy T., Elizabeth M. Diessner, Gianmarc Grazioli, Rachel W. Martin, and Carter T. Butts. "Neural Upscaling from Residue-Level Protein Structure Networks to Atomistic Structures." Biomolecules 11, no. 12 (November 30, 2021): 1788. http://dx.doi.org/10.3390/biom11121788.
Повний текст джерелаRodríguez, R., R. Florido, J. M. Gil, J. G. Rubiano, P. Martel, and E. Mínguez. "RAPCAL code: A flexible package to compute radiative properties for optically thin and thick low and high-Z plasmas in a wide range of density and temperature." Laser and Particle Beams 26, no. 3 (July 22, 2008): 433–48. http://dx.doi.org/10.1017/s026303460800044x.
Повний текст джерелаLiu, Shuhui, and Yang Xu. "MD Investigation on the Interaction between Carbamazepine and Two CYP Isoforms, CYP3A4 and CYP3A5." International Journal of Molecular Sciences 24, no. 3 (January 22, 2023): 2188. http://dx.doi.org/10.3390/ijms24032188.
Повний текст джерелаTsai, Ping Chi, and Yeau Ren Jeng. "A Review on Mechanical Properties of Deformation Mechanism of Tubular Nanostructures: Molecular Dynamics Simulations." Solid State Phenomena 329 (March 25, 2022): 79–86. http://dx.doi.org/10.4028/p-4mm443.
Повний текст джерелаVillalón, Ariel, Carlos Muñoz, Javier Muñoz, and Marco Rivera. "A Detailed dSPACE-Based Implementation of Modulated Model Predictive Control for AC Microgrids." Sensors 23, no. 14 (July 11, 2023): 6288. http://dx.doi.org/10.3390/s23146288.
Повний текст джерелаLiu, Huicong, Jiangjun Geng, Qifeng Zhu, Lue Zhang, Fengxia Wang, Tao Chen, and Lining Sun. "Flexible Ultrasonic Transducer Array with Bulk PZT for Adjuvant Treatment of Bone Injury." Sensors 20, no. 1 (December 22, 2019): 86. http://dx.doi.org/10.3390/s20010086.
Повний текст джерелаGeiger, Martin, Christian Wegner, Winfried Mayer, and Christian Waldschmidt. "A Wideband Dielectric Waveguide-Based 160-GHz Radar Target Generator." Sensors 19, no. 12 (June 22, 2019): 2801. http://dx.doi.org/10.3390/s19122801.
Повний текст джерелаMuhseen, Ziyad Tariq, Salim Kadhim, Yahiya Ibrahim Yahiya, Eid A. Alatawi, Faris F. Aba Alkhayl, and Ahmad Almatroudi. "Insights into the Binding of Receptor-Binding Domain (RBD) of SARS-CoV-2 Wild Type and B.1.620 Variant with hACE2 Using Molecular Docking and Simulation Approaches." Biology 10, no. 12 (December 10, 2021): 1310. http://dx.doi.org/10.3390/biology10121310.
Повний текст джерелаParvini, Cameron H., M. A. S. R. Saadi, and Santiago D. Solares. "Extracting viscoelastic material parameters using an atomic force microscope and static force spectroscopy." Beilstein Journal of Nanotechnology 11 (June 16, 2020): 922–37. http://dx.doi.org/10.3762/bjnano.11.77.
Повний текст джерелаLin, Yiqi, Mengxue Zhang, Patricio S. La Rosa, James D. Wilson, and Arye Nehorai. "Electro-Mechanical Ionic Channel Modeling for Uterine Contractions and Oxytocin Effect during Pregnancy." Sensors 19, no. 22 (November 9, 2019): 4898. http://dx.doi.org/10.3390/s19224898.
Повний текст джерелаGonzález-López, Jorge, Jeremy K. Cockcroft, Ángeles Fernández-González, Amalia Jimenez, and Ricardo Grau-Crespo. "Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigation." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 73, no. 5 (September 15, 2017): 868–73. http://dx.doi.org/10.1107/s2052520617007983.
Повний текст джерелаZvorykin, V. D., N. V. Didenko, A. A. Ionin, I. V. Kholin, A. V. Konyashchenko, O. N. Krokhin, A. O. Levchenko, et al. "GARPUN-MTW: A hybrid Ti:Sapphire/KrF laser facility for simultaneous amplification of subpicosecond/nanosecond pulses relevant to fast-ignition ICF concept." Laser and Particle Beams 25, no. 3 (July 20, 2007): 435–51. http://dx.doi.org/10.1017/s0263034607000559.
Повний текст джерелаKumar, M. Santhosh, and Ganesh Reddy Karri. "EEOA: Cost and Energy Efficient Task Scheduling in a Cloud-Fog Framework." Sensors 23, no. 5 (February 22, 2023): 2445. http://dx.doi.org/10.3390/s23052445.
Повний текст джерелаZubair, Muhammad, and Robert Dickinson. "Calculating the Effect of Ribs on the Focus Quality of a Therapeutic Spherical Random Phased Array." Sensors 21, no. 4 (February 9, 2021): 1211. http://dx.doi.org/10.3390/s21041211.
Повний текст джерелаYurtsever, Ayhan, Pei-Xi Wang, Fabio Priante, Ygor Morais Jaques, Keisuke Miyazawa, Mark J. MacLachlan, Adam S. Foster, and Takeshi Fukuma. "Molecular insights on the crystalline cellulose-water interfaces via three-dimensional atomic force microscopy." Science Advances 8, no. 41 (October 14, 2022). http://dx.doi.org/10.1126/sciadv.abq0160.
Повний текст джерелаCoopmans, Tim, Robert Knegjens, Axel Dahlberg, David Maier, Loek Nijsten, Julio de Oliveira Filho, Martijn Papendrecht, et al. "NetSquid, a NETwork Simulator for QUantum Information using Discrete events." Communications Physics 4, no. 1 (July 16, 2021). http://dx.doi.org/10.1038/s42005-021-00647-8.
Повний текст джерелаBogetti, Xiaowei, Anthony Bogetti, Joshua Casto, Gordon Rule, Lillian Chong, and Sunil Saxena. "Direct observation of negative cooperativity in a detoxification enzyme at the atomic level by EPR and simulation." Protein Science, August 26, 2023. http://dx.doi.org/10.1002/pro.4770.
Повний текст джерелаPan, Dongqing, Dongsheng Guan, Tien-Chien Jen, and Chris Yuan. "Atomic Layer Deposition Process Modeling and Experimental Investigation for Sustainable Manufacturing of Nano Thin Films." Journal of Manufacturing Science and Engineering 138, no. 10 (September 13, 2016). http://dx.doi.org/10.1115/1.4034475.
Повний текст джерелаLI, Yuhai, Qingshun Bai, Yuheng Guan, Hao Liu, Peng Zhang, Buerlike Batelibieke, Rongqi Shen, et al. "The mechanism study of low-pressure air plasma cleaning on large-aperture optical surface unraveled by experiment and reactive molecular dynamics simulation." Plasma Science and Technology, April 22, 2022. http://dx.doi.org/10.1088/2058-6272/ac69b6.
Повний текст джерелаTheiss, Silva K., M. J. Caturla, T. Diaz de la Rubia, M. C. Johnson, Ant Uralt, and P. B. Griffin. "Linking ab initio Energetics to Experiment: Kinetic Monte Carlo Simulation of Transient Enhanced Diffusion of B in Si." MRS Proceedings 538 (1998). http://dx.doi.org/10.1557/proc-538-291.
Повний текст джерелаQin, Jie, Yang Liu, and Jun Li. "Quantitative Dynamics of Paradigmatic SN2 reaction OH− + CH3F on Accurate Full-Dimensional Potential Energy Surface." Journal of Chemical Physics, August 29, 2022. http://dx.doi.org/10.1063/5.0112228.
Повний текст джерелаKim, Byungjo, Jinkyu Bae, Hyunhak Jeong, Seung Ho Hahn, Suyoung Yoo, and Sang K. Nam. "Deep neural network-based reduced-order modeling of ion–surface interactions combined with molecular dynamics simulation." Journal of Physics D: Applied Physics, June 12, 2023. http://dx.doi.org/10.1088/1361-6463/acdd7f.
Повний текст джерелаSchnedermann, Christoph, Antonios M. Alvertis, Torsten Wende, Steven Lukman, Jiaqi Feng, Florian A. Y. N. Schröder, David H. P. Turban, et al. "A molecular movie of ultrafast singlet fission." Nature Communications 10, no. 1 (September 16, 2019). http://dx.doi.org/10.1038/s41467-019-12220-7.
Повний текст джерелаRentsch, R. "Atomistic Simulation and Experimental Investigation of Ultra Precision Cutting Processes." MRS Proceedings 578 (1999). http://dx.doi.org/10.1557/proc-578-261.
Повний текст джерелаSimpkins, Blake S., Edward T. Yu, Patrick Waltereit, and James S. Speck. "Distinguishing negatively-charged and highly conductive dislocations in gallium nitride using scanning Kelvin probe and conductive atomic force microscopy." MRS Proceedings 743 (2002). http://dx.doi.org/10.1557/proc-743-l2.4.
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