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Статті в журналах з теми "Interaction energy calculation"
WILLIAMSON, ANDREW J. "ENERGY STATES IN QUANTUM DOTS." International Journal of High Speed Electronics and Systems 12, no. 01 (March 2002): 15–43. http://dx.doi.org/10.1142/s0129156402001101.
Повний текст джерелаHasan, Ali K., and Amir A. Salih. "Energy Levels and B(E2) Calculation for 50Fe Isotope Using F754 and F7mbz Interactions." NeuroQuantology 20, no. 5 (April 30, 2022): 115–21. http://dx.doi.org/10.14704/nq.2022.20.5.nq22154.
Повний текст джерелаKhvesyuk, V. I., W. Qiao, and A. A. Barinov. "Kinetics of Phonon Interaction Taken into Account in Determining Thermal Conductivity of Silicon." Herald of the Bauman Moscow State Technical University. Series Natural Sciences, no. 3 (102) (June 2022): 57–68. http://dx.doi.org/10.18698/1812-3368-2022-3-57-68.
Повний текст джерелаHong-Jun, BAI, and LAI Lu-Hua. "Protein-Protein Interactions: Interface Analysis, Binding Free Energy Calculation and Interaction Design." Acta Physico-Chimica Sinica 26, no. 07 (2010): 1988–97. http://dx.doi.org/10.3866/pku.whxb20100725.
Повний текст джерелаSA-YAKANIT, VIRULH, and WATTANA LIM. "GROUND STATE ENERGY OF BOSE-EINSTEIN CONDENSATION IN A DISORDERED SYSTEM." International Journal of Modern Physics B 22, no. 25n26 (October 20, 2008): 4398–406. http://dx.doi.org/10.1142/s0217979208050152.
Повний текст джерелаLOPES, JULIANA FEDOCE, JÚLIO C. S. DA SILVA, WILLIAN R. ROCHA, WAGNER B. DE ALMEIDA, and HÉLIO F. DOS SANTOS. "QUANTUM CHEMICAL STUDY OF CISPLATIN-WATER COMPLEXES: AN INVESTIGATION OF ELECTRON CORRELATION EFFECTS." Journal of Theoretical and Computational Chemistry 10, no. 03 (June 2011): 371–91. http://dx.doi.org/10.1142/s0219633611006517.
Повний текст джерелаZHANG, D. W., and J. Z. H. ZHANG. "FULL AB INITIO COMPUTATION OF PROTEIN-WATER INTERACTION ENERGIES." Journal of Theoretical and Computational Chemistry 03, no. 01 (March 2004): 43–49. http://dx.doi.org/10.1142/s0219633604000891.
Повний текст джерелаLaurinc, Viliam, Vladimír Lukeś, and Stanislav Biskupič. "Perturbation calculation of the interaction energy using orthogonalized orbitals." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 99, no. 1 (February 20, 1998): 53–59. http://dx.doi.org/10.1007/s002140050302.
Повний текст джерелаRoshanbakht, Nafiseh, and Mohammadreza Shojaei. "Clustering energy calculation in light alpha-conjugated nuclei." Canadian Journal of Physics 98, no. 10 (October 2020): 976–79. http://dx.doi.org/10.1139/cjp-2019-0468.
Повний текст джерелаZhang, Zhijun, Liang Zhao, Yanan Li, and Mo Chu. "A Modified Method to Calculate Critical Coagulation Concentration Based on DLVO Theory." Mathematical Problems in Engineering 2015 (2015): 1–5. http://dx.doi.org/10.1155/2015/317483.
Повний текст джерелаДисертації з теми "Interaction energy calculation"
Almlöf, Martin. "Computational Methods for Calculation of Ligand-Receptor Binding Affinities Involving Protein and Nucleic Acid Complexes." Doctoral thesis, Uppsala University, Department of Cell and Molecular Biology, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7421.
Повний текст джерелаThe ability to accurately predict binding free energies from computer simulations is an invaluable resource in understanding biochemical processes and drug action. Several methods based on microscopic molecular dynamics simulations exist, and in this thesis the validation, application, and development of the linear interaction energy (LIE) method is presented.
For a test case of several hydrophobic ligands binding to P450cam it is found that the LIE parameters do not change when simulations are performed with three different force fields. The nonpolar contribution to binding of these ligands is best reproduced with a constant offset and a previously determined scaling of the van der Waals interactions.
A new methodology for prediction of binding free energies of protein-protein complexes is investigated and found to give excellent agreement with experimental results. In order to reproduce the nonpolar contribution to binding, a different scaling of the van der Waals interactions is neccesary (compared to small ligand binding) and found to be, in part, due to an electrostatic preorganization effect not present when binding small ligands.
A new treatment of the electrostatic contribution to binding is also proposed. In this new scheme, the chemical makeup of the ligand determines the scaling of the electrostatic ligand interaction energies. These scaling factors are calibrated using the electrostatic contribution to hydration free energies and proposed to be applicable to ligand binding.
The issue of codon-anticodon recognition on the ribosome is adressed using LIE. The calculated binding free energies are in excellent agreement with experimental results, and further predict that the Leu2 anticodon stem loop is about 10 times more stable than the Ser stem loop in complex with a ribosome loaded with the Phe UUU codon. The simulations also support the previously suggested roles of A1492, A1493, and G530 in the codon-anticodon recognition process.
Panel, Nicolas. "Étude computationnelle du domaine PDZ de Tiam1." Thesis, Université Paris-Saclay (ComUE), 2017. http://www.theses.fr/2017SACLX062/document.
Повний текст джерелаSmall protein domains often direct protein-protein interactions and regulate eukaryotic signalling pathways. PDZ domains are among the most widespread and best-studied. They specifically recognize the 4-10 C-terminal amino acids of target proteins. Tiam1 is a Rac GTP exchange factor that helps control cellmigration and proliferation and whose PDZ domain binds the proteins syndecan-1 (Sdc1), Caspr4, and Neurexin. Short peptides and peptidomimetics can potentially inhibit or modulate its action and act as bioreagents or therapeutics. We used computational protein design (CPD) and molecular dynamics (MD) free energy simulations to understand and engineer its peptide specificity. CPD uses a structural model and an energy function to explore the space of sequences and structures and identify stable and functional protein or peptide variants. We used our in-house Proteus CPD package to completely redesign the Tiam1 PDZ domain. The designed sequences were similar to natural PDZ domains, with similarity and fold recognition scores comarable to the widely-used Rosetta CPD package. Selected sequences, containing around 60 mutated positions out of 90, were tested by microsecond MD simulations and biophysical experiments. Four of five sequences tested experimentally (by our collaborators) displayed reversible unfolding around 50°C. Proteus also accurately scored the binding specificity of several protein and peptide variants. As a more refined model for specificity, we parameterized a semi-empirical free energy model of the Poisson-Boltzmann Linear Interaction Energy or PB/LIE form, which scores conformations extracted from explicit solvent MD simulations of PDZ:peptide complexes. With three adjustable parameters, the model accurately reproduced the experimental binding affinities of 41 variants, with a mean unsigned error of just 0.4 kcal/mol, andgave predictions for 10 new variants. The PB/LIE model was tested further by comparing to non-empirical, alchemical, MD free energy simulations, which have no adjustable parameters and were found to give chemical accuracy for 12 Tiam1:peptide complexes. The tools and insights obtained should help discover new tight binding peptides or peptidomimetics and have broad implications for engineering PDZ:peptide interactions
Ramadugu, Sai Kumar. "Carbohydrate-protein interactions: structure, dynamics and free energy calculations." Diss., University of Iowa, 2013. https://ir.uiowa.edu/etd/1731.
Повний текст джерелаChang, Zhongwen, Pär Olsson, Nils Sandberg, and Dmitry Terentyev. "Interaction Energy Calculations of Edge Dislocation with Point Defects in FCC Cu." KTH, Reaktorfysik, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-122396.
Повний текст джерелаQC 20130530
Generation IV reactor research and development (GENIUS)
Reid, K. S. C. "Application of interactive force and energy calculations to enzyme-substrate docking." Thesis, Imperial College London, 1987. http://hdl.handle.net/10044/1/47803.
Повний текст джерелаHermansson, Anders. "Calculating Ligand-Protein Binding Energies from Molecular Dynamics Simulations." Thesis, KTH, Skolan för kemivetenskap (CHE), 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-170722.
Повний текст джерелаKumari, Vandana. "Structure-Based Computer Aided Drug Design and Analysis for Different Disease Targets." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1311612599.
Повний текст джерелаNervall, Martin. "Binding Free Energy Calculations on Ligand-Receptor Complexes Applied to Malarial Protease Inhibitors." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8338.
Повний текст джерелаVazquez, Montelongo Erik Antonio. "Computational Study of Intermolecular Interactions in Complex Chemical Systems." Thesis, University of North Texas, 2020. https://digital.library.unt.edu/ark:/67531/metadc1703283/.
Повний текст джерелаChaudhari, Mrunalkumar. "First Principles Calculations of the Site Substitution Behavior in Gamma Prime Phase in Nickel Based Superalloys." Thesis, University of North Texas, 2012. https://digital.library.unt.edu/ark:/67531/metadc149571/.
Повний текст джерелаКниги з теми "Interaction energy calculation"
Zuev, Sergey, Ruslan Maleev, and Aleksandr Chernov. Energy efficiency of electrical equipment systems of autonomous objects. ru: INFRA-M Academic Publishing LLC., 2021. http://dx.doi.org/10.12737/1740252.
Повний текст джерелаEriksson, Olle, Anders Bergman, Lars Bergqvist, and Johan Hellsvik. Aspects of the Solid State. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198788669.003.0002.
Повний текст джерелаTiwari, Sandip. Semiconductor Physics. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780198759867.001.0001.
Повний текст джерелаPeskin, Michael E. Concepts of Elementary Particle Physics. Oxford University Press, 2019. http://dx.doi.org/10.1093/oso/9780198812180.001.0001.
Повний текст джерелаThygesen, K. S., and A. Rubio. Correlated electron transport in molecular junctions. Edited by A. V. Narlikar and Y. Y. Fu. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780199533046.013.23.
Повний текст джерелаSilverleaf, D. J., F. Abbey, and Thomas A. F. Calculational Methods for Interacting Arrays of Fissile Material: International Series of Monographs in Nuclear Energy. Elsevier Science & Technology Books, 2013.
Знайти повний текст джерелаKerr, Del Grande Nancy, Society of Photo-optical Instrumentation Engineers., and American Academy of Otolaryngology--Head and Neck Surgery., eds. X-ray and vacuum ultraviolet interaction data bases, calculations, and measurements, 14-15 January 1988, Los Angeles, California. Bellingham, Wash., USA: SPIE, 1988.
Знайти повний текст джерелаAllen, Michael P., and Dominic J. Tildesley. Nonequilibrium molecular dynamics. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0011.
Повний текст джерелаZhang, H. Mesoscopic Structures and Their Effects on High-Tc Superconductivity. Edited by A. V. Narlikar. Oxford University Press, 2017. http://dx.doi.org/10.1093/oxfordhb/9780198738169.013.12.
Повний текст джерелаMilonni, Peter W. An Introduction to Quantum Optics and Quantum Fluctuations. Oxford University Press, 2019. http://dx.doi.org/10.1093/oso/9780199215614.001.0001.
Повний текст джерелаЧастини книг з теми "Interaction energy calculation"
Kulik, Dmitri A. "Calculation of equilibria in aquatic systems involving surface complexation on dispersed solid phases by means of Gibbs free energy minimization." In Water-Rock Interaction, 737–40. London: Routledge, 2021. http://dx.doi.org/10.1201/9780203734049-183.
Повний текст джерелаChen, Junkai, Wenxue Gao, Xiangjun Hao, Zheng Wei, Xiaojun Zhang, and Zhaochen Liu. "Multilateral Boundary Blasting Theory of High and Steep Slope in Open Pit Mine and Its Application." In Lecture Notes in Civil Engineering, 347–57. Singapore: Springer Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-1260-3_32.
Повний текст джерелаTyulkina, Ekaterina, Pavel Vassiliev, Timur Janovsky, and Maxim Shcherbakov. "Evaluation of Interaction Level between Potential Drug and Protein by Hydrogen Bond Energy Calculation." In Communications in Computer and Information Science, 542–55. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-11854-3_47.
Повний текст джерелаSchiwietz, G. "Accurate Quantum Mechanical Calculation of Stopping Powers for Intermediate Energy Light Ions Penetrating Atomic H and He Targets." In Interaction of Charged Particles with Solids and Surfaces, 517–28. Boston, MA: Springer US, 1991. http://dx.doi.org/10.1007/978-1-4684-8026-9_24.
Повний текст джерелаSteinbrecher, Thomas. "Free Energy Calculations in Drug Lead Optimization." In Protein-Ligand Interactions, 207–36. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2012. http://dx.doi.org/10.1002/9783527645947.ch11.
Повний текст джерелаWeiss, M. S. "Calculating the Interaction Between Atomic Nuclei." In Energy in Physics, War and Peace, 87–100. Dordrecht: Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-009-3031-5_6.
Повний текст джерелаFukushima, Kimichika. "Comparison of Contributions to Interatomic Interactions Between Covalent and Ionic Bonds from Total Energy Calculations". У The DV-Xα Molecular-Orbital Calculation Method, 135–39. Cham: Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-11185-8_5.
Повний текст джерелаElvati, Paolo, and Angela Violi. "Free Energy Calculation of Permeant–Membrane Interactions Using Molecular Dynamics Simulations." In Methods in Molecular Biology, 189–202. Totowa, NJ: Humana Press, 2012. http://dx.doi.org/10.1007/978-1-62703-002-1_14.
Повний текст джерелаGómez-Quintero, Teresa, Iris Serratos-Alvarez, Rafael Godínez, and Roberto Olayo. "Collagen/Plasma-Polymerized Pyrrole Interaction: Molecular Docking and Binding Energy Calculations." In IFMBE Proceedings, 153–61. Cham: Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-18256-3_16.
Повний текст джерелаNegm, Hani, Mohamed Omer, Ryota Kinjo, Yong Woon Choi, Kyohei Yoshida, Torgasin Konstantin, Marie Shibata, et al. "Monte Carlo Calculations of γ-Rays Angular Distribution Scattering from 11B in (γ, γ) Interaction." In Zero-Carbon Energy Kyoto 2012, 197–203. Tokyo: Springer Japan, 2013. http://dx.doi.org/10.1007/978-4-431-54264-3_21.
Повний текст джерелаТези доповідей конференцій з теми "Interaction energy calculation"
Baker, Jonathan, Robert N. Hill, and John D. Morgan. "High precision calculation of helium and atom energy levels." In Relativistic, quantum electrodynamics, and weak interaction effects in atoms. AIP, 1989. http://dx.doi.org/10.1063/1.38424.
Повний текст джерелаKozmutza, Cornelia, Ede Kapuy, and Earl M. Evleth. "Localized supermolecular model for the calculation of intermolecular interaction energy." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47872.
Повний текст джерелаZheng, Xingrong, and Xiaojun Liu. "Quantum Calculation of Four-body interaction of Solid Neon." In 2018 7th International Conference on Energy, Environment and Sustainable Development (ICEESD 2018). Paris, France: Atlantis Press, 2018. http://dx.doi.org/10.2991/iceesd-18.2018.295.
Повний текст джерела"BINDING FREE ENERGY CALCULATION VIA MOLECULAR DYNAMICS SIMULATIONS FOR A miRNA:mRNA INTERACTION." In International Conference on Bioinformatics Models, Methods and Algorithms. SciTePress - Science and and Technology Publications, 2011. http://dx.doi.org/10.5220/0003167703180321.
Повний текст джерелаBrito, Sara S., Luiz Antônio R. Junior, and Pedro Henrique de Oliviera Netro. "Interaction energy calculation in Azaacenes type molecular crystals applied in organic electronics." In VII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Editora Letra1, 2018. http://dx.doi.org/10.21826/9788563800374004.
Повний текст джерелаHirano, Toshiyuki, and Fumitoshi Sato. "Interaction energy analysis based on canonical Kohn-Sham molecular orbitals calculation of protein." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING ICCMSE 2020. AIP Publishing, 2021. http://dx.doi.org/10.1063/5.0047812.
Повний текст джерелаTANAKA, SATORU, and HISASHI TANIGAWA. "QUANTUM CHEMICAL CALCULATION ON THE INTERACTION OF HYDROGEN ISOTOPES WITH MATERIALS FOR ENERGY SYSTEM." In Proceedings of the Seventh China–Japan Symposium. WORLD SCIENTIFIC, 2003. http://dx.doi.org/10.1142/9789812705198_0008.
Повний текст джерелаOuchi, Kei, Hiroshi Kaneko, and Yutaka Tamaura. "Heliostat Field Design Using Visualization Method for Optical Heliostat Interaction." In ASME 2011 5th International Conference on Energy Sustainability. ASMEDC, 2011. http://dx.doi.org/10.1115/es2011-54571.
Повний текст джерелаLi, Xunfeng, Lifang Zheng, Li Wang, and Quan Ji. "Numerical Study of Temperature Field in BEPCII Interaction Region." In ASME 2008 2nd International Conference on Energy Sustainability collocated with the Heat Transfer, Fluids Engineering, and 3rd Energy Nanotechnology Conferences. ASMEDC, 2008. http://dx.doi.org/10.1115/es2008-54146.
Повний текст джерелаYu, Yiqi, Elia Merzari, and Jerome Solberg. "Coupled Calculation on Fluid Structure Interaction in Plate-Type Fuel Element." In 2018 26th International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/icone26-82418.
Повний текст джерелаЗвіти організацій з теми "Interaction energy calculation"
Ків, Арнольд Юхимович, D. Fuks, Наталя Володимирівна Моісеєнко, and Володимир Миколайович Соловйов. Silicon-aluminum bonding in Al alloys. Transport and Telecommunication Institute, 2002. http://dx.doi.org/10.31812/0564/1033.
Повний текст джерелаDickens, J. K. Computed secondary-particle energy spectra following nonelastic neutron interactions with sup 12 C for E sub n between 15 and 60 MeV: Comparisons of results from two calculational methods. Office of Scientific and Technical Information (OSTI), April 1991. http://dx.doi.org/10.2172/6135206.
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