Relevant bibliographies by topics / Molecular modeling study

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Molecular modeling study'

Author: Grafiati
Published: 6 June 2025
Last updated: 25 July 2025

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Journal articles on the topic "Molecular modeling study"

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Chandrasekaran, Rengaswami, Srinivas Janaswamy, and Victor J. Morris. "Acetan:glucomannan interactions—a molecular modeling study." Carbohydrate Research 338, no. 24 (2003): 2889–98. http://dx.doi.org/10.1016/j.carres.2003.08.018.

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Bharat Kumar S. Ankalagi, Nagaraj Gangadhar Hanshul, Ramprasad H., et al. "Molecular Modeling." international journal of engineering technology and management sciences 7, no. 3 (2023): 454–58. http://dx.doi.org/10.46647/ijetms.2023.v07i03.60.

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In this paper, the modelling of molecule is presented. Chemistry, as the central science, utilizes models in virtually every aspect of the discipline. Integral to the progress of chemistry has been its ability to draw from physics, mathematics, statistics, and computer science to develop new sub disciplines, such as computational chemistry. As computing hardware has become faster and more accessible, so to have techniques to perform modelling and simulations of molecular systems. Software systems today assist researchers in the study of molecular systems and provide mechanisms for deriving a r
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Ayadi, Leila, Damien Forget, Alain Martelli, Jean-François Constant, Martine Demeunynck, and Christian Coulombeau. "Molecular modeling study of DNA abasic sites." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 104, no. 3-4 (2000): 284–89. http://dx.doi.org/10.1007/s002140000140.

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Gandhi, Neha, Brijesh K. Srivastava, Vidya B. Lohray, and Braj B. Lohray. "Oxazolidine-2-thiones: a molecular modeling study." Tetrahedron Letters 45, no. 33 (2004): 6269–72. http://dx.doi.org/10.1016/j.tetlet.2004.06.090.

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COX, M. B., P. ARJUNAN, and S. K. ARORA. "Naphthyridinomycin-DNA adducts: A molecular modeling study." Journal of Antibiotics 44, no. 8 (1991): 885–94. http://dx.doi.org/10.7164/antibiotics.44.885.

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P, Srivastava. "Comparative Modeling and Molecular Interaction Study for the Management of AMD and CRVO Ocular Disorder." Open Access Journal of Ophthalmology 8, no. 1 (2023): 1–13. http://dx.doi.org/10.23880/oajo-16000263.

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Age Related Macular Degeneration (AMD) and Central Retinal Vein Occlusion (CRVO) are the rare and leading cause of blindness among patients with ocular problem. Many proteins are reported in the progression of these ocular disorders. Proteins which are directly involved in the development of this disorder reported in the literature, their sequence related information retrieved from biological databases. In silico technique was implemented in order to characterize the properties and structures of the proteins using ProtParam. For studying about the potential phosphorylation sites in protein gen
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Soufi, W., M. Merad, F. BOUKLI Hacene, and S. Ghalem. "Study of Monoamine Oxidase-B and Indole Derivatives Using Two Molecular Docking Programs: Molegro and MOE." International Journal of Scientific Research and Management 8, no. 09 (2020): 25–31. http://dx.doi.org/10.18535/ijsrm/v8i09.c01.

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Inhibition of the enzyme Monoamine oxidase (MAO) is an important approach in the treatment of Parkinson’s disease. A series of indole derivatives were synthesised and evaluated as inhibitors of MAO-B may give insight to develop new ways of antiparkinson drug, In general, the derivatives were found to be selective MAO-B inhibitors with IC50 values . MAO-B inhibitors, are considered useful in the therapy of Parkinson’s disease since oxidation by MAO-B represents a major catabolic pathway of dopamine in the central nervous system . 
 Our goal of research is to study the inhibition of MAO-B b
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Martinho, Nuno, Helena Florindo, Liana Silva, Steve Brocchini, Mire Zloh, and Teresa Barata. "Molecular Modeling to Study Dendrimers for Biomedical Applications." Molecules 19, no. 12 (2014): 20424–67. http://dx.doi.org/10.3390/molecules191220424.

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Liang, Li, Naijue Zhu, Julian White, Courtney Brown, and Cheryl L. Klein‐Stevensx. "A crystallographic and molecular modeling study of butyrophenones." Journal of Pharmaceutical Sciences 87, no. 12 (1998): 1496–501. http://dx.doi.org/10.1021/js980253e.

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Skovstrup, Søren, Signe Grann Hansen, Troels Skrydstrup, and Birgit Schiøtt. "Conformational Flexibility of Chitosan: A Molecular Modeling Study." Biomacromolecules 11, no. 11 (2010): 3196–207. http://dx.doi.org/10.1021/bm100736w.

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Dissertations / Theses on the topic "Molecular modeling study"

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Nakkiew, Pichaya. "Synthesis and molecular modeling study of dolastatin 11 analogues." Diss., The University of Arizona, 2000. http://hdl.handle.net/10150/284265.

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Nine analogues of dolastatin 11, a potent antineoplastic agent from an Indian Ocean sea hare which interferes with microfilaments, were synthesized, including two natural ones. Although none of these analogues showed stronger activity than dolastatin 11, their syntheses gave better understanding of the structure-activity relationships for dolastatin 11 as described below. The complete lack of activity of the hydroxy acid obtained by hydrolysis of dolastatin 11 showed that the 30-membered ring may be necessary for activity. The high activity of the 3- and 7-nor derivatives showed that the 3- an
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Zhang, Mo. "Geopolymer, Next Generation Sustainable Cementitious Material − Synthesis, Characterization and Modeling." Digital WPI, 2015. https://digitalcommons.wpi.edu/etd-dissertations/455.

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Geopolymers have received increasing attention as a promising sustainable alternative to ordinary Portland cement (OPC). However, the relationship among the synthesis, geopolymerization process, microstructures, molecular strucutres and mechanical properties of geopolymers remains poorly understood. To fill this knowledge gap, this dissertation focuses on the correlation of chemical composition-reaction kinetics-microstructure-mechanical properties of geopolymers. This study also sheds light on the durability, environmental impact and engineering applications of geopolymers from practical pers
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Vilona, Debora. "Organo-Polyoxometalates for acid catalysis : a combined experimental/modeling study." Thesis, Lyon, 2017. http://www.theses.fr/2017LYSE1190/document.

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Les Polyoxométallates (POMs) sont des nano-molécules anioniques faites par des métaux fortement oxydés et d'oxygène, dont la structure est facilement contrôlée en changeant les conditions synthétiques. Les POMs simples sont utilisés dans des processus industriels comme catalyseurs acides de Brønsted ou comme oxydants. Pour concevoir des nouvelles structures hybrides catalytiques pour la catalyse acide asymétrique (enzymes artificielles), façon Brønsted, nous avons fonctionnalisé le POM (P2W15V3O62)9- avec des ligands organiques (amides et urées). Des études pour comprendre comment le POM influ
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Govaerts, Cédric. "Study of the activation mechanisms of G protein-coupled receptors using molecular modeling." Doctoral thesis, Universite Libre de Bruxelles, 2001. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/211640.

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Guo, Guanlun. "Stereo-selective binding of enantiomeric ligands in PPAR[gamma] : a molecular modeling study." HKBU Institutional Repository, 2013. http://repository.hkbu.edu.hk/etd_ra/1516.

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Paul, Kristian W. "Molecular modeling study of sulfate and phosphate adsorption at the mineral-water interface." Access to citation, abstract and download form provided by ProQuest Information and Learning Company; downloadable PDF file, 223 p, 2009. http://proquest.umi.com/pqdweb?did=1654487581&sid=3&Fmt=2&clientId=8331&RQT=309&VName=PQD.

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Okyay, Çağla. "Experimental study and molecular dynamics (MD) modeling of a nucleic acid in nano-confinement." Electronic Thesis or Diss., université Paris-Saclay, 2024. https://www.biblio.univ-evry.fr/theses/2024/2024UPASF063.pdf.

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La technologie des nanopores s'est imposée comme un outil puissant pour étudier le transport biomoléculaire, en particulier pour la translocation et le dézippage des molécules d'ADN. Les études expérimentales ont montré la capacité des nanopores de l'α-hémolysine (αHL) à distinguer différentes séquences et orientations d'ADN. Cependant, les résultats expérimentaux fournissent principalement des informations sur le courant bloqué et le temps de translocation, laissant les détails au niveau moléculaire du processus de dézippage inexplorés. Bien que les simulations de dynamique moléculaire tout-a
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Yin, Hong. "Kriging model approach to modeling study on relationship between molecular quantitative structures and chemical properties." HKBU Institutional Repository, 2005. http://repository.hkbu.edu.hk/etd_ra/598.

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Franco, Luís Fernando Mercier. "Study on the thermodynamics of bovine serum albumin aqueous solutions: experiments, modeling and molecular simulations." Universidade de São Paulo, 2015. http://www.teses.usp.br/teses/disponiveis/3/3137/tde-14072016-140814/.

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The interaction between two proteins into salt aqueous solutions is investigated throughout this thesis. Experiments, modeling and molecular simulations were carried out to get a better understanding of the phenomenon. Bovine serum albumin was used as a model protein. An analytical expression for the structure factor for globular proteins in aqueous solution is presented in this work. This expression was obtained considering an intermolecular potential given by the sum of a hard core, a van der Waals attractive and a screened Coulomb contribution. Experimental data of Small Angle X-Ray Scatter
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Wang, Yanbin. "Molecular Modeling Study of Oxidative Degradation of Polyperfluoroethers Catalyzed by Iron Fluoride Surfaces : An Extended Hückel Theory Approach." Thesis, University of North Texas, 1995. https://digital.library.unt.edu/ark:/67531/metadc278315/.

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Extended Hückel methods are known to be a useful tool in understanding surface phenomena. Important quantities about atoms and chemical bonds can be obtained from this computationally simple method, although caution must be exercised in interpreting the results. Application of Extended Hückel calculations to large metal clusters reveals the role of d orbitals in solids. Basic ideas of constructing model compounds have been developed. Several model systems for surface chemisorption processes are constructed in order to understand the surface catalyzed oxidative degradation of polyperfluoroether
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Books on the topic "Molecular modeling study"

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Wei, Wei, and C. Neal Stewart Jr., eds. Gene flow: monitoring, modeling and mitigation. CABI, 2021. http://dx.doi.org/10.1079/9781789247480.0000.

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Abstract Over two decades later, gene flow research as it pertains to genetically engineered crops is still going strong, even in the face of the absence of ecological disasters in the nearly 30 years of widescale biotech crop commercialization. Nonetheless, ecological timeframes are within the study scope of the sort of research performed to date covered in this book. These studies have greatly informed regulations that govern biotech crops. The chapters in this book capture various aspects of scientific disciplines that span from organismal studies, to population and community ecology, to mo
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Flint, Daniel Geoffrey. A molecular modelling study of covalently cross-linked peptides. University of Birmingham, 2003.

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Andriyanova, Mariya, Aslanli Aslanli, Nataliya Basova, et al. ORGANOPHOSPHORUS NEUROTOXINS. Publishing Center RIOR, 2020. http://dx.doi.org/10.29039/02026-5.

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The collective monograph is devoted to discussing the history of creation, studying the properties, neutralizing and using organophosphorus neurotoxins, which include chemical warfare agents, agricultural crop protection chemical agents (herbicides and insecticides) and medicines. The monograph summarizes the results of current scientific research and new prospects for the development of this field of knowledge in the 21st century, including the use of modern physicochemical methods for experimental study and theoretical analysis of biocatalysis and its mechanisms based on molecular modeling w
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Klein, David R. Organic Chemistry, 3e Loose-Leaf Print Companion WileyPLUS with WileyPLUS Blackboard Card, Study Guide, and Molecular Modeling Kit Set. Wiley & Sons, Incorporated, John, 2018.

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Klein, David R. Organic Chemistry, 3e Loose-Leaf Print Companion WileyPLUS with WileyPLUS LMS Card, Study Guide EPUB Card, and Molecular Modeling Kit Set. Wiley & Sons, Incorporated, John, 2018.

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Klein, David R. Organic Chemistry, 3e Loose-Leaf Print Companion WileyPLUS with WileyPLUS LMS Card, Study Guide EPUB Card, and Molecular Modeling Kit Set. Wiley & Sons, Incorporated, John, 2018.

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Appasani, Krishnarao, and Raghu Kiran Appasani, eds. Single-Molecule Science. Cambridge University Press, 2022. http://dx.doi.org/10.1017/9781108525909.

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Single Molecule Science (SMS) has emerged from developing, using and combining technologies such as super-resolution microscopy, atomic force microscopy, and optical and magnetic tweezers, alongside sophisticated computational and modelling techniques. This comprehensive, edited volume brings together authoritative overviews of these methods from a biological perspective, and highlights how they can be used to observe and track individual molecules and monitor molecular interactions in living cells. Pioneers in this fast-moving field cover topics such as single molecule optical maps, nanomachi
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Allen, Michael P., and Dominic J. Tildesley. Nonequilibrium molecular dynamics. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198803195.003.0011.

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This chapter explains some of the fundamental issues associated with applying perturbations to a molecular dynamics simulation, along with practical details of methods for studying systems out of equilibrium. The main emphasis is on fluid flow and viscosity measurements. Spatially homogeneous perturbations are described to study shear and extensional flow. Non-equilibrium methods are applied to the study of heat flow and the calculation of the thermal conductivity. Issues of thermostatting, and the modelling of surface-fluid interactions for inhomogeneous systems, are discussed. The measuremen
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Coveney, Peter V., and Shunzhou Wan. Molecular Dynamics: Probability and Uncertainty. Oxford University PressOxford, 2025. https://doi.org/10.1093/9780198893479.001.0001.

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Abstract This book explores the intersection of molecular dynamics (MD) simulation with advanced probabilistic methodologies to address the inherent uncertainties in the approach. Beginning with a clear and comprehensible introduction to classical mechanics, the book transitions into the probabilistic formulation of MD, highlighting the importance of ergodic theory, kinetic theory, and unstable periodic orbits, concepts which are largely unknown to current practitioners within the domain. It discussed ensemble-based simulations, free energy calculations and the study of polymer nanocomposites
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Klein, David R. Set: CEGEPS Organic Chemistry 2e with Study Guide/Student Solutions Manual and Molecular Modelling Kit. Wiley & Sons, Incorporated, John, 2016.

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Book chapters on the topic "Molecular modeling study"

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Parry, Zahoor Ahmad, and Rajesh Pandey. "Molecular Modeling Techniques to Study Dendrimers." In Dendrimers in Medical Science. Apple Academic Press, 2017. http://dx.doi.org/10.1201/9781315366005-4.

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Gibbs, G. V., Monte B. Boisen, Lesa L. Beverly, and Kevin M. Rosso. "10. A Computational Quantum Chemical Study of the Bonded Interactions in Earth Materials and Structurally and Chemically Related Molecules." In Molecular Modeling Theory, edited by Randall T. Cygan and James D. Kubicki. De Gruyter, 2001. http://dx.doi.org/10.1515/9781501508721-013.

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Straub, Bernd F., Michael Bessel, and Regina Berg. "Dicopper Catalysts for the Azide Alkyne Cycloaddition: A Mechanistic DFT Study." In Modeling of Molecular Properties. Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527636402.ch13.

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Raskatov, Jevgenij A., and Guenter Helmchen. "Effects of Substituents on the Regioselectivity of Palladium-Catalyzed Allylic Substitutions: A DFT Study." In Modeling of Molecular Properties. Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527636402.ch12.

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Montanari, Carlos Alberto. "A CoMFA study on antileishmaniasis bisamidines." In Molecular Modeling and Prediction of Bioactivity. Springer US, 2000. http://dx.doi.org/10.1007/978-1-4615-4141-7_56.

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Li, Mingguang, and Joshua Reineke. "Physiologically Based Pharmacokinetic Modeling for Nanoparticle Toxicity Study." In Methods in Molecular Biology. Humana Press, 2012. http://dx.doi.org/10.1007/978-1-62703-002-1_24.

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Källblad, Per, and Philip M. Dean. "Property Patches in GPCRs: A Multivariate Study." In Molecular Modeling and Prediction of Bioactivity. Springer US, 2000. http://dx.doi.org/10.1007/978-1-4615-4141-7_116.

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Al Sharif, Merilin, Ivanka Tsakovska, Petko Alov, Vessela Vitcheva, Antonia Diukendjieva, and Ilza Pajeva. "Molecular Modeling Approach to Study the PPARγ–Ligand Interactions." In Methods in Molecular Biology. Springer New York, 2019. http://dx.doi.org/10.1007/978-1-4939-9195-2_22.

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Specks, Julia, Maria Nieto-Soler, Andres J. Lopez-Contreras, and Oscar Fernandez-Capetillo. "Modeling the Study of DNA Damage Responses in Mice." In Methods in Molecular Biology. Springer New York, 2015. http://dx.doi.org/10.1007/978-1-4939-2297-0_21.

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Schleicher, Jana. "Introduction to In Silico Modeling to Study ROS Dynamics." In Methods in Molecular Biology. Springer US, 2020. http://dx.doi.org/10.1007/978-1-0716-0896-8_1.

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Conference papers on the topic "Molecular modeling study"

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Ramachandran, S., and V. Jovancicevic. "Molecular Modeling of the Inhibition of Mild Steel CO2 Corrosion by Imidazolines." In CORROSION 1998. NACE International, 1998. https://doi.org/10.5006/c1998-98017.

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Abstract Imidazolines have been used to inhibit corrosion in carbon dioxide solutions. Molecular modeling techniques have been used to study the adsorption and film formation of imidazolines onto iron oxide. The studies have determined 1) the binding of imidazoline and amide functional groups to an iron oxide surface, 2) the orientation of imidazoline molecules on the surface, and 3) the cohesive energy of formation of a bilayer of imidazoline molecules as a function of alkyl chain length. Molecular modeling techniques aid the development of improved corrosion inhibitors by quantifying the rol
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Ramachandran, S., M. B. Ward, and K. A. Bartrip. "Molecular Modeling of Corrosion of Iron in H2S Environments." In CORROSION 2002. NACE International, 2002. https://doi.org/10.5006/c2002-02240.

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Abstract Preventing corrosion in sour gas environments presents a serious challenge to oil producers. Corrosion inhibitors are often used in sour gas environments to prevent corrosion. In sour gas, depending upon the fugacities of carbon dioxide and hydrogen sulfide in the gas, temperature and pressure of the system, and brine chemistry, different types of iron sulfide and iron carbonate product layers are formed. Molecular modeling has previously been used in understanding the mechanism of corrosion inhibition in carbon dioxide systems. In this work, a new force field is developed to understa
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Ramachandran, S., V. Jovancicevic, and M. B. Ward. "Understanding Interactions between Corrosion Inhibitors & Iron Carbonate Films Using Molecular Modeling." In CORROSION 1999. NACE International, 1999. https://doi.org/10.5006/c1999-99007.

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Abstract Molecular modeling techniques have been used to study the adsorption and film formation of N-containing corrosion inhibitors on hematite (Fe2O3) and magnetite (Fe3O4) surfaces. In oilfield applications as temperature and carbon dioxide partial pressure vary, different corrosion products are formed on mild steel. FeCO3 is the predominant corrosion product at conditions of high partial pressures of carbon dioxide. In this work, molecular modeling techniques will be used to study the adsorption and film formation of N-containing corrosion inhibitors onto iron carbonate.
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Tang, Shidi, Xingxing Zhou, and Ming Ling. "Modeling Equivariant Neural Networks for Hardware Acceleration, a Case Study on the Molecular Docking Tool DiffDock." In 2024 IEEE Pacific Rim Conference on Communications, Computers and Signal Processing (PACRIM). IEEE, 2024. http://dx.doi.org/10.1109/pacrim61180.2024.10690224.

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Bendiksen, B., and J. S. Gill. "Molecular Modeling in Scale Control - An Experimental Verification and ITS Limitations." In CORROSION 1996. NACE International, 1996. https://doi.org/10.5006/c1996-96164.

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Abstract This work centers on the use of molecular modeling to study scale inhibition of alkaline earth scales such as calcium carbonate and calcium sulfate. The molecular modeling studies have shown the interaction of phosphonates with varied crystal faces of the scales. The software makes it possible to visualize the important crystal faces and match the geometry of the inhibitor to the crystal planes that determine the morphology of the resulting solid. Molecular Dynamics (MD) calculations can reveal specific interactions of inhibitors with scale surfaces. Quantitative Structure Activity Re
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Riabenko, Iuliia, and Thomas Pertsch. "Combining Computational Spectroscopy and Dipole Modeling for Morphology Optimization of Metastructures in Photonic Applications." In Bio-Optics: Design and Application. Optica Publishing Group, 2025. https://doi.org/10.1364/boda.2025.jm4a.5.

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Modeling the interaction of nanostructures and dipoles using computational spectroscopy, this study identifies conditions that maximize the sensitivity of molecular detection methods. Structural optimization enables enhanced Raman scattering for photonic systems.
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Helenius, Vesa M., P. H. Hynninen, and Jouko E. Korppi-Tommola. "Molecular structures of chlorophyll a aggregates: spectroscopic and molecular modeling study." In Laser Spectroscopy of Biomolecules: 4th International Conference on Laser Applications in Life Sciences, edited by Jouko E. Korppi-Tommola. SPIE, 1993. http://dx.doi.org/10.1117/12.146105.

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Baumketner, A. "Molecular Dynamics Study of Protein Folding: Potentials and Mechanisms." In MODELING OF COMPLEX SYSTEMS: Seventh Granada Lectures. AIP, 2003. http://dx.doi.org/10.1063/1.1571312.

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Gubarev, Fedor A., Iuliia Liushnevskaya, Lin Li, Andrei V. Mostovshchikov, and Alexander P. Ilyin. "Laser monitor application for study of aluminum nanopowder ignition and combustion." In Laser Physics, Photonic Technologies, and Molecular Modeling, edited by Vladimir L. Derbov. SPIE, 2021. http://dx.doi.org/10.1117/12.2588461.

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Sumyanova, Tsagana B., Nataliya E. Borisova, Darya Y. Volkova, and Roman Pankov. "Study of the complexation reactions between dichloro-substituted 1,10-phenanthroline-2,9-dicarboxamide and lanthanide nitrates." In Laser Physics, Photonic Technologies, and Molecular Modeling, edited by Vladimir L. Derbov. SPIE, 2021. http://dx.doi.org/10.1117/12.2590745.

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Reports on the topic "Molecular modeling study"

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Prazniak, J. K., and C. H. Byers. A modeling study of vacuum sorption characteristics of carbon dioxide on 4A zeolite molecular sieves. Office of Scientific and Technical Information (OSTI), 1987. http://dx.doi.org/10.2172/6038249.

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Gurevitz, Michael, William A. Catterall, and Dalia Gordon. face of interaction of anti-insect selective toxins with receptor site-3 on voltage-gated sodium channels as a platform for design of novel selective insecticides. United States Department of Agriculture, 2013. http://dx.doi.org/10.32747/2013.7699857.bard.

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Voltage-gated sodium channels (Navs) play a pivotal role in excitability and are a prime target of insecticides like pyrethroids. Yet, these insecticides are non-specific due to conservation of Navs in animals, raising risks to the environment and humans. Moreover, insecticide overuse leads to resistance buildup among insect pests, which increases misuse and risks. This sad reality demands novel, more selective, insect killers whose alternative use would avoid or reduce this pressure. As highly selective insect toxins exist in venomous animals, why not exploit this gift of nature and harness t
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