Academic literature on the topic 'Energy of binding'
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Journal articles on the topic "Energy of binding"
Kızılcık, Hasan Şahin. "Does binding energy bind?" Physics Education 56, no. 3 (February 24, 2021): 033005. http://dx.doi.org/10.1088/1361-6552/abe5b7.
Full textEnglert, Berthold-Georg, and Julian Schwinger. "Atomic-binding-energy oscillations." Physical Review A 32, no. 1 (July 1, 1985): 47–63. http://dx.doi.org/10.1103/physreva.32.47.
Full textLecker, Douglas N., Sangeeta Kumari, and Arshad Khan. "Iodine binding capacity and iodine binding energy of glycogen." Journal of Polymer Science Part A: Polymer Chemistry 35, no. 8 (June 1997): 1409–12. http://dx.doi.org/10.1002/(sici)1099-0518(199706)35:8<1409::aid-pola9>3.0.co;2-u.
Full textNadeau, M.-J., X.-L. Zhao, M. A. Garwan, and A. E. Litherland. "Ca negative-ion binding energy." Physical Review A 46, no. 7 (October 1, 1992): R3588—R3590. http://dx.doi.org/10.1103/physreva.46.r3588.
Full textFilikhin, Igor, Vladimir Suslov, and Branislav Vlahovic. "Hyperon binding energy inΛ6He andΛ7He." EPJ Web of Conferences 113 (2016): 07008. http://dx.doi.org/10.1051/epjconf/201611307008.
Full textBizon, P., E. Malec, and N. O. Murchadha. "Binding energy for spherical stars." Classical and Quantum Gravity 7, no. 11 (November 1, 1990): 1953–59. http://dx.doi.org/10.1088/0264-9381/7/11/008.
Full textHo, Y. K. "Binding energy of positronium molecules." Physical Review A 33, no. 5 (May 1, 1986): 3584–87. http://dx.doi.org/10.1103/physreva.33.3584.
Full textHansen, David E., and Ronald T. Raines. "Binding energy and enzymatic catalysis." Journal of Chemical Education 67, no. 6 (June 1990): 483. http://dx.doi.org/10.1021/ed067p483.
Full textBellert, D., T. Buthelezi, K. Dezfulian, T. Hayes, and P. J. Brucat. "The binding energy of VXe+." Chemical Physics Letters 260, no. 3-4 (September 1996): 458–64. http://dx.doi.org/10.1016/0009-2614(96)00848-2.
Full textAbdel-Raouf, Mohamed Assad. "Binding energy of protonium ions." Journal of Physics: Conference Series 194, no. 7 (November 1, 2009): 072003. http://dx.doi.org/10.1088/1742-6596/194/7/072003.
Full textDissertations / Theses on the topic "Energy of binding"
Ranganathan, Anirudh. "Protein – Ligand Binding: Estimation of Binding Free Energies." Thesis, KTH, Skolan för kemivetenskap (CHE), 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-147527.
Full textTaylor, Paul Andrew. "Nuclear Binding Energy in Terms of a Redefined (A)symmetry Energy." Thesis, Boston College, 2004. http://hdl.handle.net/2345/460.
Full textWe investigate the structure of the equation of state of finite nuclear matter by examining the nature of isospin dependence in the (a)symmetry energy term. In particular, we include in the description of the binding energy fourth-order dependence with respect to the asymmetry factor, (N-Z)/A, and the regime of the l=0 Landau parameter, F0´ , is required to be less than –1. This modified equation predicts a minimum binding energy where N≠Z, in addition to the standard symmetric minimum when N=Z. Results with the new asymmetry energy term are compared with experimental binding and symmetry energies from standard semi-empirical mass formulas. Importantly, this method reveals one possible mechanism for producing the phenomenon of neutron excess which is seen in physical nuclei
Thesis (BS) — Boston College, 2004
Submitted to: Boston College. College of Arts and Sciences
Discipline: Physics
Discipline: College Honors Program
Cuthbert, A. "Positronium binding to metal surfaces." Thesis, University of Sussex, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.382489.
Full textMercer, James Lee Jr. "New binding models for elemental semiconductors." Diss., Georgia Institute of Technology, 1992. http://hdl.handle.net/1853/27909.
Full textHermansson, 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.
Full textYildirim, Ozlem. "Energy Bands Of Tlse And Tlinse2 In Tight Binding Model." Master's thesis, METU, 2005. http://etd.lib.metu.edu.tr/upload/12606440/index.pdf.
Full textRocklin, Gabriel Jacob. "Predicting charged protein-ligand binding affinities using free energy calculations." Thesis, University of California, San Francisco, 2013. http://pqdtopen.proquest.com/#viewpdf?dispub=3587895.
Full textPredicting protein-ligand binding free energy from physical principles is a grand challenge in biophysics, with particular importance for drug discovery. Free energy calculations compute binding affinities by using classical mechanics to model the protein and ligand at atomic resolution, and using statistical mechanics to analyze simulations of these models. The binding affinities computed from these simulations are fully rigorous and thermodynamically correct for the model (with adequate sampling), and will agree with experimentally measured binding affinities if the model is accurate. Because free energy calculations capture the full statistical complexity of binding for flexible molecules at ambient temperature, they offer the greatest potential for quantitative accuracy of any physical method for predicting binding.
Here, I (& coauthors) present several studies relating to using free energy calculations to predict protein-ligand binding affinities for charged compounds. First, we introduce the Separated Topologies method, an approach for using free energy calculations to predict relative binding affinities of unrelated ligands. This method is useful for studying charged compounds because charged compounds are very difficult to study using absolute binding calculations, increasing the importance of relative binding calculations. Second, we use free energy calculations to predict absolute binding affinities for charged molecules to a simplified protein binding site, which is specially designed for studying charged interactions. These predictions are compared to new experimental affinity measurements and new high-resolution structures of the protein-ligand complexes. We find that all affinities are predicted to be too strong, and that this error is directly correlated with the polarity of each ligand. By uniformly weakening the strength of electrostatic interactions, we are more successful at predicting binding affinity. Third, we design and validate an analytical correction scheme to correct binding free energy calculations of ions for artifacts caused by the periodic boundary conditions employed in simulations. Fourth, we examine the sensitivity of binding affinities from free energy calculations to the force field parameters used in the simulations. This provides insight into the strength of electrostatic interactions in protein simulations, complementing our previous work comparing simulation results to experiments. Finally, we discuss potential future directions of this work.
Carlsson, Jens. "Challenges in Computational Biochemistry: Solvation and Ligand Binding." Doctoral thesis, Uppsala University, Department of Cell and Molecular Biology, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8738.
Full textAccurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding.
The thermodynamic integration technique is used to calculate pKa values for three aspartic acid residues in two different proteins. MD simulations are carried out in explicit and Generalized-Born continuum solvent. The calculated pKa values are in qualitative agreement with experiment in both cases. A combination of MD simulations and a continuum electrostatics method is applied to examine pKa shifts in wild-type and mutant epoxide hydrolase. The calculated pKa values support a model that can explain some of the pH dependent properties of this enzyme.
Development of the linear interaction energy (LIE) method for calculating solvation and binding free energies is presented. A new model for estimating the electrostatic term in the LIE method is derived and is shown to reproduce experimental free energies of hydration. An LIE method based on a continuum solvent representation is also developed and it is shown to reproduce binding free energies for inhibitors of a malaria enzyme. The possibility of using a combination of docking, MD and the LIE method to predict binding affinities for large datasets of ligands is also investigated. Good agreement with experiment is found for a set of non-nucleoside inhibitors of HIV-1 reverse transcriptase.
Approaches for decomposing solvation and binding free energies into enthalpic and entropic components are also examined. Methods for calculating the translational and rotational binding entropies for a ligand are presented. The possibility to calculate ion hydration free energies and entropies for alkali metal ions by using rigorous free energy techniques is also investigated and the results agree well with experimental data.
Green, David Francis 1975. "Optimization of electrostatic binding free energy : applications to the analysis and design of ligand binding in protein complexes." Thesis, Massachusetts Institute of Technology, 2002. http://hdl.handle.net/1721.1/16888.
Full textVita.
Includes bibliographical references (p. 279-298).
This electronic version was submitted by the student author. The certified thesis is available in the Institute Archives and Special Collections.
Electrostatic interactions play an important role in determining the energetics of association in biomolecular complexes. Previous work has shown that, within a continuum electrostatic model, for any given complex there exists a ligand charge distribution which optimizes the electrostatic binding free energy - the electrostatic complement of the target receptor. This electrostatic affinity optimization procedure was applied to several systems both in order to understand the role of electrostatic interactions in natural systems and as a tool in the design of ligands with improved affinity. Comparison of the natural and optimal charges of several ligands of glutaminyl-tRNA synthetase from E. coli, an enzyme with a strong natural requirement for specificity, shows remarkable similarity in many areas, suggesting that the optimization of electrostatic interactions played a role in the evolution of this system. The optimization procedure was also applied to the design of improvements to two inhibitors of HIV-1 viral-cell membrane fusion. Two tryptophan residues that are part of a D-peptide inhibitor were identified as contributing most significantly to binding, and a novel computational screening procedure based on the optimization methodology was developed to screen a library of tryptophan derivatives at both positions. Additionally, the optimization methodology was used to predict four mutations to standard amino acids at three positions on 5-Helix, a protein inhibitor of membrane fusion. All mutations were computed to improve the affinity of the inhibitor, with a five hundred-fold improvement calculated for one triple mutant.
(cont.) In the complex of b-lactamase inhibitor protein with TEM1 b-lactamase, a novel type of electrostatic interaction was identified, with surface exposed charged groups on the periphery of the binding interface projecting significant energetic effects through as much as 10 A of solvent. Finally, a large number of ab initio methods for determining partial atomic charges on small molecules were evaluated in terms of their ability to reproduce experimental values in continuum electrostatic calculations, with several preferred methods identified.
by David Francis Green.
Ph.D.
Keränen, Henrik. "Advances in Ligand Binding Predictions using Molecular Dynamics Simulations." Doctoral thesis, Uppsala universitet, Beräknings- och systembiologi, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-230777.
Full textBooks on the topic "Energy of binding"
Manea, Vladimir. Binding Energy of Strongly Deformed Radionuclides. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-20409-3.
Full textKříž, J. A. Elements of the nuclear binding energy. Brno, [Czech Republic]: J.A. Kriz, 1995.
Find full text1940-, Smith John Robert, Rose James H, and United States. National Aeronautics and Space Administration, eds. Universal binding energy relations in metallic adhesion. [Washington, D.C.?]: National Aeronautics and Space Administration, 1985.
Find full textEgelhoff, W. F. Core-level binding-energy shifts at surfaces and in solids. Amsterdam: North-Holland, 1986.
Find full textLee, Timothy J. Theoretical investigations of the structures and binding energies of Ben and Mgn (n=3-5) clusters. [Washington, DC: National Aeronautics and Space Administration, 1990.
Find full textUnited States. National Aeronautics and Space Administration., ed. EUVE spectroscopy of the accretion region in AM Herculis: Final technical report for NAG 5-2991, report period: 15 July 1996 - 14 July 1997. [Washington, DC]: National Aeronautics and Space Administration, 1997.
Find full textW, Bauschlicher Charles, and United States. National Aeronautics and Space Administration., eds. Structure of V(H₂)n + clusters for n = 1-6. [Washington, D.C: National Aeronautics and Space Administration, 1995.
Find full textW, Bauschlicher Charles, and United States. National Aeronautics and Space Administration., eds. Structure of V(H₂)n + clusters for n = 1-6. [Washington, D.C: National Aeronautics and Space Administration, 1995.
Find full textW, Bauschlicher Charles, and United States. National Aeronautics and Space Administration., eds. Theoretical study of Fe(CO)n. [Washington, D.C: National Aeronautics and Space Administration, 1995.
Find full textLee, Timothy J. Comparison of the quadratic configuration interaction and coupled cluster approaches to electron correlation including the effect of triple excitations. [Moffett Field, Calif: National Aeronautics and Space Administration, Ames Research Center, 1991.
Find full textBook chapters on the topic "Energy of binding"
Charnley, Steven. "Binding Energy." In Encyclopedia of Astrobiology, 158. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-11274-4_163.
Full textCharnley, Steven B. "Binding Energy." In Encyclopedia of Astrobiology, 260–61. Berlin, Heidelberg: Springer Berlin Heidelberg, 2015. http://dx.doi.org/10.1007/978-3-662-44185-5_163.
Full textCharnley, Steven B. "Binding Energy." In Encyclopedia of Astrobiology, 1. Berlin, Heidelberg: Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-642-27833-4_163-3.
Full textCharnley, Steven B. "Binding Energy." In Encyclopedia of Astrobiology, 344–45. Berlin, Heidelberg: Springer Berlin Heidelberg, 2023. http://dx.doi.org/10.1007/978-3-662-65093-6_163.
Full textStrauch, D. "AlN: ground-state energy, binding energy." In New Data and Updates for IV-IV, III-V, II-VI and I-VII Compounds, their Mixed Crystals and Diluted Magnetic Semiconductors, 78. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-14148-5_57.
Full textTroć, R. "Americium Monochalcogenides: Binding Energy." In Actinide Monochalcogenides, 345–47. Berlin, Heidelberg: Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-47043-4_48.
Full textMcCammon, J. Andrew. "Free Energy and Binding Selectivity." In Computational Approaches in Supramolecular Chemistry, 515–17. Dordrecht: Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-011-1058-7_33.
Full textPhongikaroon, Supathorn. "Nuclear Energetics I—Binding Energy and Separation Energy." In Introduction to Nuclear Engineering, 59–67. Boca Raton: CRC Press, 2023. http://dx.doi.org/10.1201/9781003272588-4.
Full textOrzechowska, Aleksandra, Ralph Bock, Marzena de Odrowaž Piramowicz, Kazimierz Strzałka, and Kvètoslava Burda. "Cu2+ Binding Sites in PSII." In Photosynthesis. Energy from the Sun, 657–60. Dordrecht: Springer Netherlands, 2008. http://dx.doi.org/10.1007/978-1-4020-6709-9_148.
Full textManea, Vladimir. "Nuclear Observables." In Binding Energy of Strongly Deformed Radionuclides, 1–20. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-20409-3_1.
Full textConference papers on the topic "Energy of binding"
Goun, Alexei. "Binding energy of photonic molecule." In International Quantum Electronics Conference. Washington, D.C.: OSA, 2004. http://dx.doi.org/10.1364/iqec.2004.ithg26.
Full textCarlsson, B. G. "Nuclear binding energy at high spin." In FRONTIERS IN NUCLEAR STRUCTURE, ASTROPHYSICS, AND REACTIONS - FINUSTAR. AIP, 2006. http://dx.doi.org/10.1063/1.2200900.
Full textYadav, Menka, and Deepak Kumar. "Excitonic binding energy and dissociation rate." In PROCEEDINGS OF THE NATIONAL CONFERENCE ON RECENT ADVANCES IN CONDENSED MATTER PHYSICS: RACMP-2018. Author(s), 2019. http://dx.doi.org/10.1063/1.5097099.
Full textTas, N. C., C. Sastry, and V. Mesrob. "Noise-Aware Energy-Efficient Sensor Binding." In 17th International Conference on Computer Communications and Networks 2008. IEEE, 2008. http://dx.doi.org/10.1109/icccn.2008.ecp.128.
Full textRodríguez, Justo, Luciana C. Dávila Romero, and David L. Andrews. "Optical binding: potential energy landscapes and QED." In Integrated Optoelectronic Devices 2008, edited by David L. Andrews, Enrique J. Galvez, and Gerard Nienhuis. SPIE, 2008. http://dx.doi.org/10.1117/12.763256.
Full textSafa, Haidar, Fatima K. Abu Salem, and Ali Tawbeh. "Energy-aware sensor-to-sink binding in WSNs." In 2016 IEEE International Black Sea Conference on Communications and Networking (BlackSeaCom). IEEE, 2016. http://dx.doi.org/10.1109/blackseacom.2016.7901590.
Full textSong, Y., and R. Machleidt. "Off-shell NN potential and triton binding energy." In The 14th international conference of few-body problems in physics. AIP, 1995. http://dx.doi.org/10.1063/1.48128.
Full textAnkita and B. Suthar. "Nuclear binding energy using semi empirical mass formula." In INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC 2015): Proceeding of International Conference on Condensed Matter and Applied Physics. Author(s), 2016. http://dx.doi.org/10.1063/1.4946074.
Full textWall, Michael E. "Ligand Binding, Protein Fluctuations, And Allosteric Free Energy." In FROM PHYSICS TO BIOLOGY: The Interface between Experiment and Computation - BIFI 2006 II International Congress. AIP, 2006. http://dx.doi.org/10.1063/1.2345620.
Full textYue Shi, Dian Jiao, M. J. Schnieders, and Pengyu Ren. "Trypsin-ligand binding free energy calculation with AMOEBA." In 2009 Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE, 2009. http://dx.doi.org/10.1109/iembs.2009.5335108.
Full textReports on the topic "Energy of binding"
Frame, B. J. Alternate Energy Sources for Thermalplastic Binding Agent Consolidation. Office of Scientific and Technical Information (OSTI), January 1999. http://dx.doi.org/10.2172/814560.
Full textFarr, J., and L. Cox. Core-level binding energy shifts of the light actinide tetrafluorides and dioxides. Office of Scientific and Technical Information (OSTI), October 1989. http://dx.doi.org/10.2172/5555336.
Full textLiu, Jie. Optimizing the Binding Energy of Hydrogen on Nanostructured Carbon Materials through Structure Control and Chemical Doping. Office of Scientific and Technical Information (OSTI), February 2011. http://dx.doi.org/10.2172/1004174.
Full textFrankfurt, L., M. Strikman, and G. A. Miller. High energy nuclear quasielastic reactions: Decisive tests of nuclear binding/pion models of the EMC effect. Office of Scientific and Technical Information (OSTI), January 1991. http://dx.doi.org/10.2172/6090979.
Full textChung, T. C. Mike. Developing a Novel Hydrogen Sponge with Ideal Binding Energy and High Surface Area for Practical Hydrogen Storage. Office of Scientific and Technical Information (OSTI), April 2018. http://dx.doi.org/10.2172/1433651.
Full textNelson, A. J., G. Berry, and A. Rockett. Observation of core-level binding energy shifts between (100) surface and bulk atoms of epitaxial CuInSe{sub 2}. Office of Scientific and Technical Information (OSTI), April 1997. http://dx.doi.org/10.2172/603574.
Full textRahimipour, Shai, and David Donovan. Renewable, long-term, antimicrobial surface treatments through dopamine-mediated binding of peptidoglycan hydrolases. United States Department of Agriculture, January 2012. http://dx.doi.org/10.32747/2012.7597930.bard.
Full textBoisclair, Yves R., and Arieh Gertler. Development and Use of Leptin Receptor Antagonists to Increase Appetite and Adaptive Metabolism in Ruminants. United States Department of Agriculture, January 2012. http://dx.doi.org/10.32747/2012.7697120.bard.
Full textKolodziejczyk, Bart. Unsettled Issues Concerning the Use of Green Ammonia Fuel in Ground Vehicles. SAE International, February 2021. http://dx.doi.org/10.4271/epr2021003.
Full textOduncu, Arif. Country Diagnostic Study – The Kyrgyz Republic. Islamic Development Bank Institute, December 2021. http://dx.doi.org/10.55780/rp21001.
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