Статті в журналах з теми "Molecular simulation techniques"
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Gruenhut, S., M. Amini, D. R. Macfarlane, and P. Meakin. "Molecular Dynamics Glass Simulation and Equilibration Techniques." Molecular Simulation 19, no. 3 (June 1997): 139–60. http://dx.doi.org/10.1080/08927029708024147.
Повний текст джерелаScheraga, Harold A., Mey Khalili, and Adam Liwo. "Protein-Folding Dynamics: Overview of Molecular Simulation Techniques." Annual Review of Physical Chemistry 58, no. 1 (May 2007): 57–83. http://dx.doi.org/10.1146/annurev.physchem.58.032806.104614.
Повний текст джерелаSmith, Andrea, Xin Dong, and Vijaya Raghavan. "An Overview of Molecular Dynamics Simulation for Food Products and Processes." Processes 10, no. 1 (January 7, 2022): 119. http://dx.doi.org/10.3390/pr10010119.
Повний текст джерелаMcCluskey, Andrew R., James Grant, Adam R. Symington, Tim Snow, James Doutch, Benjamin J. Morgan, Stephen C. Parker, and Karen J. Edler. "An introduction to classical molecular dynamics simulation for experimental scattering users." Journal of Applied Crystallography 52, no. 3 (May 7, 2019): 665–68. http://dx.doi.org/10.1107/s1600576719004333.
Повний текст джерелаLondhe, Ashwini Machhindra, Changdev Gorakshnath Gadhe, Sang Min Lim, and Ae Nim Pae. "Investigation of Molecular Details of Keap1-Nrf2 Inhibitors Using Molecular Dynamics and Umbrella Sampling Techniques." Molecules 24, no. 22 (November 12, 2019): 4085. http://dx.doi.org/10.3390/molecules24224085.
Повний текст джерелаSkipper, N. T. "Computer simulation of aqueous pore fluids in 2:1 clay minerals." Mineralogical Magazine 62, no. 5 (October 1998): 657–67. http://dx.doi.org/10.1180/002646198548043.
Повний текст джерелаStack, Andrew G., and Paul R. C. Kent. "Geochemical reaction mechanism discovery from molecular simulation." Environmental Chemistry 12, no. 1 (2015): 20. http://dx.doi.org/10.1071/en14045.
Повний текст джерелаBaskes, Michael, Murray Daw, Brian Dodson, and Stephen Foiles. "Atomic-Scale Simulation in Materials Science." MRS Bulletin 13, no. 2 (February 1988): 28–35. http://dx.doi.org/10.1557/s0883769400066331.
Повний текст джерелаKobayashi, Yasunori, Seiichi Takami, Momoji Kubo, and Akira Miyamoto. "Non-equilibrium molecular simulation studies on gas separation by microporous membranes using dual ensemble molecular simulation techniques." Fluid Phase Equilibria 194-197 (March 2002): 319–26. http://dx.doi.org/10.1016/s0378-3812(01)00690-2.
Повний текст джерелаBRENNAN, JOHN K., and BETSY M. RICE. "Efficient determination of Hugoniot states using classical molecular simulation techniques." Molecular Physics 101, no. 22 (November 20, 2003): 3309–22. http://dx.doi.org/10.1080/00268970310001636404.
Повний текст джерелаRahmat, Meysam, and Pascal Hubert. "Molecular Dynamics Simulation of Single-Walled Carbon Nanotube – PMMA Interaction." Journal of Nano Research 18-19 (July 2012): 117–28. http://dx.doi.org/10.4028/www.scientific.net/jnanor.18-19.117.
Повний текст джерелаLi, Jiu. "Multiscale Modeling Techniques Based on Molecular Structure and Elastic Properties." Applied Mechanics and Materials 312 (February 2013): 438–41. http://dx.doi.org/10.4028/www.scientific.net/amm.312.438.
Повний текст джерелаAnderson, Ian, Ron Ghosh, and Emmanuel Farhi. "Simulation techniques discussed at SINS." Neutron News 11, no. 4 (January 2000): 3–4. http://dx.doi.org/10.1080/10448630008233752.
Повний текст джерелаFarhadian, Nafiseh. "A Mimetic Amorphous Active Carbon Model Using Molecular Dynamics Simulation." Advanced Materials Research 829 (November 2013): 199–203. http://dx.doi.org/10.4028/www.scientific.net/amr.829.199.
Повний текст джерелаWalther, J. H., and P. Koumoutsakos. "Molecular Dynamics Simulation of Nanodroplet Evaporation." Journal of Heat Transfer 123, no. 4 (November 20, 2000): 741–48. http://dx.doi.org/10.1115/1.1370517.
Повний текст джерелаBurrage, K., J. Hancock, A. Leier, and D. V. Nicolau. "Modelling and simulation techniques for membrane biology." Briefings in Bioinformatics 8, no. 4 (March 29, 2007): 234–44. http://dx.doi.org/10.1093/bib/bbm033.
Повний текст джерелаCAO, Liao-Ran, Chun-Yu ZHANG, Ding-Lin ZHANG, Hui-Ying CHU, Yue-Bin ZHANG, and Guo-Hui LI. "Recent Developments in Using Molecular Dynamics Simulation Techniques to Study Biomolecules." Acta Physico-Chimica Sinica 33, no. 7 (2017): 1354–65. http://dx.doi.org/10.3866/pku.whxb201704144.
Повний текст джерелаMORITA, Hiroshi. "General Techniques of Coarse-grained Molecular Dynamics Simulation for Rubber Materials." NIPPON GOMU KYOKAISHI 89, no. 6 (2016): 157–63. http://dx.doi.org/10.2324/gomu.89.157.
Повний текст джерелаFan, H. "Refinement of homology-based protein structures by molecular dynamics simulation techniques." Protein Science 13, no. 1 (January 1, 2004): 211–20. http://dx.doi.org/10.1110/ps.03381404.
Повний текст джерелаChakraborti, Tamaghna, Anish Desouza, and Jhumpa Adhikari. "Prediction of Thermodynamic Properties of Levulinic Acid via Molecular Simulation Techniques." ACS Omega 3, no. 12 (December 31, 2018): 18877–84. http://dx.doi.org/10.1021/acsomega.8b02793.
Повний текст джерелаSchwichtenberg, H., G. Winter, and H. Wallmeier. "Acceleration of molecular mechanic simulation by parallelization and fast multipole techniques." Parallel Computing 25, no. 5 (May 1999): 535–46. http://dx.doi.org/10.1016/s0167-8191(99)00014-9.
Повний текст джерелаSarkar, Daipayan, Martin Kulke, and Josh V. Vermaas. "LongBondEliminator: A Molecular Simulation Tool to Remove Ring Penetrations in Biomolecular Simulation Systems." Biomolecules 13, no. 1 (January 5, 2023): 107. http://dx.doi.org/10.3390/biom13010107.
Повний текст джерелаSofos, Filippos, and Theodoros E. Karakasidis. "Machine Learning Techniques for Fluid Flows at the Nanoscale." Fluids 6, no. 3 (March 1, 2021): 96. http://dx.doi.org/10.3390/fluids6030096.
Повний текст джерелаThompson, Scott, Corinne Stone, Brendan Howlin, and Ian Hamerton. "Exploring Structure–Property Relationships in Aromatic Polybenzoxazines Through Molecular Simulation." Polymers 10, no. 11 (November 12, 2018): 1250. http://dx.doi.org/10.3390/polym10111250.
Повний текст джерелаKadupitiya, JCS, Geoffrey C. Fox, and Vikram Jadhao. "Machine learning for parameter auto-tuning in molecular dynamics simulations: Efficient dynamics of ions near polarizable nanoparticles." International Journal of High Performance Computing Applications 34, no. 3 (January 14, 2020): 357–74. http://dx.doi.org/10.1177/1094342019899457.
Повний текст джерелаGong, Xiping, Yumeng Zhang, and Jianhan Chen. "Advanced Sampling Methods for Multiscale Simulation of Disordered Proteins and Dynamic Interactions." Biomolecules 11, no. 10 (September 28, 2021): 1416. http://dx.doi.org/10.3390/biom11101416.
Повний текст джерелаBULUT, MEVLUT, and RENATO P. CAMATA. "A GENERALIZED CELL METHOD FOR HARD DISK MOLECULAR DYNAMICS SIMULATION OF POLYDISPERSE SYSTEMS." International Journal of Modern Physics C 18, no. 09 (September 2007): 1407–16. http://dx.doi.org/10.1142/s0129183107011418.
Повний текст джерелаProcacci, Piero. "Does Hamiltonian Replica Exchange via Lambda-Hopping Enhance the Sampling in Alchemical Free Energy Calculations?" Molecules 27, no. 14 (July 11, 2022): 4426. http://dx.doi.org/10.3390/molecules27144426.
Повний текст джерелаZhao, Yungang, Meifen Li, and Yan Shao. "Effect of demineralization on Yimin lignite by experiments and molecular simulation techniques." Journal of Molecular Structure 1269 (December 2022): 133837. http://dx.doi.org/10.1016/j.molstruc.2022.133837.
Повний текст джерелаSmith, William R., Magda Francová, Marian Kowalski, and Ivo Nezbeda. "Refrigeration cycle design for refrigerant mixtures by molecular simulation." Collection of Czechoslovak Chemical Communications 75, no. 4 (2010): 383–91. http://dx.doi.org/10.1135/cccc2009544.
Повний текст джерелаKadau, Kai, John L. Barber, Timothy C. Germann, Brad L. Holian, and Berni J. Alder. "Atomistic methods in fluid simulation." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 368, no. 1916 (April 13, 2010): 1547–60. http://dx.doi.org/10.1098/rsta.2009.0218.
Повний текст джерелаSchuller, Ivan K. "Molecular Dynamics Simulation of Epitaxial Growth." MRS Bulletin 13, no. 11 (November 1988): 23–28. http://dx.doi.org/10.1557/s0883769400063880.
Повний текст джерелаCheng, Yaoshuang, and Shiling Yuan. "Emulsification of Surfactant on Oil Droplets by Molecular Dynamics Simulation." Molecules 25, no. 13 (June 30, 2020): 3008. http://dx.doi.org/10.3390/molecules25133008.
Повний текст джерелаPerches, Sara, M. Victoria Collados, and Jorge Ares. "Retinal Image Simulation of Subjective Refraction Techniques." PLOS ONE 11, no. 3 (March 3, 2016): e0150204. http://dx.doi.org/10.1371/journal.pone.0150204.
Повний текст джерелаHashmi, Abdul Wahab, Harlal Singh Mali, Anoj Meena, Kuldeep K. Saxena, Ana Pilar Valerga Puerta, Chander Prakash, Dharam Buddhi, J. P. Davim, and Dalael Saad Abdul-Zahra. "Understanding the Mechanism of Abrasive-Based Finishing Processes Using Mathematical Modeling and Numerical Simulation." Metals 12, no. 8 (August 8, 2022): 1328. http://dx.doi.org/10.3390/met12081328.
Повний текст джерелаTodd, B. D. "Computer simulation of simple and complex atomistic fluids by nonequilibrium molecular dynamics techniques." Computer Physics Communications 142, no. 1-3 (December 2001): 14–21. http://dx.doi.org/10.1016/s0010-4655(01)00304-6.
Повний текст джерелаPreethi, B., V. Shanthi, and K. Ramanathan. "Investigation of Nalidixic Acid Resistance Mechanism in Salmonella enterica Using Molecular Simulation Techniques." Applied Biochemistry and Biotechnology 177, no. 2 (July 25, 2015): 528–40. http://dx.doi.org/10.1007/s12010-015-1760-6.
Повний текст джерелаWilson, Mark R., Michael P. Allen, Mark A. Warren, Alain Sauron, and William Smith. "Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials." Journal of Computational Chemistry 18, no. 4 (March 1997): 478–88. http://dx.doi.org/10.1002/(sici)1096-987x(199703)18:4<478::aid-jcc3>3.0.co;2-q.
Повний текст джерелаvan Gunsteren, W. F. "The role of computer simulation techniques in protein engineering." "Protein Engineering, Design and Selection" 2, no. 1 (1988): 5–13. http://dx.doi.org/10.1093/protein/2.1.5.
Повний текст джерелаPERKIN, JONATHAN. "ACORNE SIMULATION WORK." International Journal of Modern Physics A 21, supp01 (July 2006): 207–11. http://dx.doi.org/10.1142/s0217751x06033635.
Повний текст джерелаMohammad R. Gharibzahedi, Sayyed, and Javad Karimi-Sabet. "Gas Separation in Nanoporous Graphene from Molecular Dynamics Simulation." Chemical Product and Process Modeling 11, no. 1 (March 1, 2016): 29–33. http://dx.doi.org/10.1515/cppm-2015-0059.
Повний текст джерелаBiagini, Tommaso, Francesco Petrizzelli, Mauro Truglio, Roberto Cespa, Alessandro Barbieri, Daniele Capocefalo, Stefano Castellana, Maria Florencia Tevy, Massimo Carella, and Tommaso Mazza. "Are Gaming-Enabled Graphic Processing Unit Cards Convenient for Molecular Dynamics Simulation?" Evolutionary Bioinformatics 15 (January 2019): 117693431985014. http://dx.doi.org/10.1177/1176934319850144.
Повний текст джерелаStavrogiannis, Christos, Filippos Sofos, Theodoros E. Karakasidis, and Denis Vavougios. "Investigation of water desalination/purification with molecular dynamics and machine learning techniques." AIMS Materials Science 9, no. 6 (2022): 919–38. http://dx.doi.org/10.3934/matersci.2022054.
Повний текст джерелаHosseini-Koupaei, Mansoore, Behzad Shareghi, Ali Akbar Saboury, and Fateme Davar. "Molecular investigation on the interaction of spermine with proteinase K by multispectroscopic techniques and molecular simulation studies." International Journal of Biological Macromolecules 94 (January 2017): 406–14. http://dx.doi.org/10.1016/j.ijbiomac.2016.10.038.
Повний текст джерелаGillan, M. J., P. J. D. Lindan, L. N. Kantorovich, and S. P. Bates. "Molecular processes on oxide surfaces studied by first-principles calculations." Mineralogical Magazine 62, no. 5 (October 1998): 669–85. http://dx.doi.org/10.1180/002646198548052.
Повний текст джерелаSingal, Jack, J. Brian Langton, and Rafe Schindler. "Geant4 applications for modeling molecular transport in complex vacuum geometries." International Journal of Modeling, Simulation, and Scientific Computing 05, no. 02 (February 25, 2014): 1350025. http://dx.doi.org/10.1142/s1793962313500256.
Повний текст джерелаJ Brennan, Michael, Andrew M Garvie, and Lesley J Kelly. "A Monte Carlo Investigation of E x B Discharges in Molecular Nitrogen." Australian Journal of Physics 43, no. 1 (1990): 27. http://dx.doi.org/10.1071/ph900027.
Повний текст джерелаHinkle, Kevin, Xiaoyu Wang, Xuehong Gu, Cynthia Jameson, and Sohail Murad. "Computational Molecular Modeling of Transport Processes in Nanoporous Membranes." Processes 6, no. 8 (August 9, 2018): 124. http://dx.doi.org/10.3390/pr6080124.
Повний текст джерелаChen, Fu, Shu-Shen Liu, Xin-Tian Duan, and Qian-Fen Xiao. "Predicting the mixture effects of three pesticides by integrating molecular simulation with concentration addition modeling." RSC Adv. 4, no. 61 (2014): 32256–62. http://dx.doi.org/10.1039/c4ra02698e.
Повний текст джерелаBurkhart, Craig W. "Structurally Realistic Modeling of Elastomers." Rubber Chemistry and Technology 71, no. 3 (July 1, 1998): 342–406. http://dx.doi.org/10.5254/1.3538489.
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