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Relevant bibliographies by topics / AM1 semiempirical calculation

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Academic literature on the topic 'AM1 semiempirical calculation'

Author: Grafiati

Published: 3 June 2025

Last updated: 31 July 2025

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Journal articles on the topic "AM1 semiempirical calculation"

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Iswanto, Ponco, Eva Vaulina Yulistia Delsy, Ely Setiawan, and Heny Ekowati. "Selection of semiempirical calculation methods for insecticide development." Acta Pharmaciae Indonesia : Acta Pharm Indo 11, no. 1 (2023): 7046. http://dx.doi.org/10.20884/1.api.2023.11.1.7046.

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Background: Insecticides are substances used to control, repel, or eradicate troublesome organisms, particularly insect-based plant pests. The discovery of new insecticide compounds fuels the ongoing development of insecticides. The integration of computational chemistry into the development of insecticidal chemicals was beneficial. Objective: This study aims to identify the most suitable method among 12 available semiempirical calculation methods in the Hyperchem application. Methods: The selection process involved comparing experimental data of the infra-red spectrum of chlorpyri

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Barrett, Rosemary A., and Robert J. Meier. "The calculation of molecular entropy using the semiempirical AM1 method." Journal of Molecular Structure: THEOCHEM 363, no. 2 (1996): 203–9. http://dx.doi.org/10.1016/0166-1280(95)04438-8.

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Jorge, N. L., L. C. A. Leiva, M. G. Castellanos, M. E. Gomez Vara, L. F. R. Cafferata, and E. A. Castro. "Experimental and Theoretical Study of the Enthalpy of Formation of 3,6-Diphenyl-1,2,4,5-Tetroxane Molecule." Scientific World JOURNAL 2 (2002): 455–60. http://dx.doi.org/10.1100/tsw.2002.126.

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We report the results obtained for the experimental determination and the theoretical calculation of the enthalpy of formation of 3,6-diphenyl-1,2,4,5-tetroxane molecule. The experimental work was performed using a macrocalorimeter to measure the combustion heat, and the sublimation enthalpy was determined via the measurement of the vapor pressure at equilibrium with the vapor phase at different temperatures resorting to the Clapeyron-Claussius equation. Theoretical calculations were performed using semiempirical AM1 and PM3 methods as well asab initiotechniques at the 3-21, 6-31G(d,p), and 6-

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Istyastono, Enade Perdana, Sudibyo Martono, Harno Dwi Pranowo, and Iqmal Tahir. "QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS OF CURCUMIN AND ITS DERIVATIVES AS GST INHIBITORS BASED ON COMPUTATIONAL CHEMISTRY CALCULATION." Indonesian Journal of Chemistry 3, no. 3 (2010): 179–86. http://dx.doi.org/10.22146/ijc.21886.

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The Quantitative Structure-Activity Relationship (QSAR) study was established on curcumin and its derivatives as glutathione S-transferase(s) (GSTs) inhibitors using atomic net charges as the descriptors. The charges were resulted by semiempirical AM1 and PM3 quantum-chemical calculations using computational chemistry approach. The inhibition activity was expressed as the concentration that gave 50% inhibition of GSTs activity (IC50). The selection of the best QSAR equation models was determined by multiple linear regression analysis. This research was related to the nature of GSTs as multifun

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Iswanto, Ponco, Irvan Maulana Firdaus, Ahmad Fawwaz Dafaulhaq, Ahmad Ghifari Ramadhani, Maylani Permata Saputri, and Heny Ekowati. "Quantitative Structure-Activity Relationship of 3-Thiocyanate-1H-Indoles Derived Compounds as Antileukemia by AM1, PM3, and RM1 Methods." Jurnal Kimia Sains dan Aplikasi 26, no. 3 (2023): 109–17. http://dx.doi.org/10.14710/jksa.26.3.109-117.

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Cancer is a disease with fatal consequences; thus, searching for innovative compounds with anticancer properties remains an active pursuit. One of the highly promising candidates is a compound derived from 3-thiocyanato-1H-indoles. However, the number of derivative compounds is currently limited. A quantitative structure and activity relationship (QSAR) study was conducted on derivate compounds 3-thiocyanato-1H-indoles to establish equations that predict the anticancer activity of more effective derivatives. This study aims to compare the effectiveness of the AM1 (Austin Model 1), PM3 (Paramet

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Tahir, Iqmal, Karna Wijaya, and Titik Subarni. "MODELING OF ALKYL SALICYLATE COMPOUNDS AS UV ABSORBER BASED ON ELECTRONIC TRANSITION BY USING SEMIEMPIRICAL QUANTUM MECHANICS ZINDO/s CALCULATION." Indonesian Journal of Chemistry 2, no. 1 (2010): 64–72. http://dx.doi.org/10.22146/ijc.21934.

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Modeling of several alkyl salicylates based on electronic transition by using semiempriical mechanical quantum ZINDO/s calculation has been done. Object of these research were assumed only alkyl salicylates of C4 (butyl) until C8 (octyl) homologue with 4-7 example structures of each homologue. All of the computation have been performed using quantum chemistry - package software Hyperchem 6.0. The research covered about drawing each of the structure, geometry optimization using semiempirical AM1 algorithm and followed with single point calculation using semiempirical ZINDO/s technique. ZINDO/s

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Böhm, Stanislav, Pavel Šebek, Stanislav Nešpůrek, and Josef Kuthan. "Photocolouration of 2,4,4,6-Tetraaryl-4H-thiopyrans: A Semiempirical Quantum Chemical Study." Collection of Czechoslovak Chemical Communications 59, no. 5 (1994): 1115–25. http://dx.doi.org/10.1135/cccc19941115.

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Molecular geometries of 4H-thiopyrans Ia, Ib and their possible photoisomers IVa - VIIa and IVb - VIIb were optimized by the AM1 and PM3 method and used for the calculation of electronic absorption spectra by the CNDO/S-CI procedure. Comparison of the theoretical data with experimental UV-VIS absorption spectra made it possible to postulate two probable mechanisms of the photocolouration of Ia, Ib caused by sunlight or UV-illumination.

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El-Shamy, Omnia A. A. "Semiempirical Theoretical Studies of 1,3-Benzodioxole Derivatives as Corrosion Inhibitors." International Journal of Corrosion 2017 (2017): 1–10. http://dx.doi.org/10.1155/2017/8915967.

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The efficiency of 1,3-benzodioxole derivatives as corrosion inhibitors is theoretically studied using quantum chemical calculation and Quantitative Structure Activity Relationship (QSAR). Different semiempirical methods (AM1, PM3, MNDO, MINDO/3, and INDO) are applied in order to determine the relationship between molecular structure and their corrosion protection efficiencies. Different quantum parameters are obtained as the energy of highest occupied molecular orbitalEHOMO, the energy of the lowest unoccupied molecular orbitalELUMO, energy gapΔEg, dipole momentμ, and Mulliken charge on the at

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Raabe, Gerhard. "The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part III: The Lattice Energy of Borazine (B3N3H6) and its Packing in the Solid State*." Zeitschrift für Naturforschung A 59, no. 9 (2004): 609–14. http://dx.doi.org/10.1515/zna-2004-0911.

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A previously presented quantum-chemical scheme has been used to calculate the lattice energies of borazine (B3N3H6), the low pressure polymorph of benzene (C6H6), and of borazine in the lowpressure benzene lattice utilizing some frequently used semiempirical methods (CNDO/2, INDO, MINDO/3, MNDO, AM1, PM3, MSINDO). With all methods the lattice energy of the title compound was found to be less favourable than that of isoelectronic benzene, which offers an explanation of the significantly lower melting point of B3N3H6. Calculation of the lattice energy of borazine in the crystal lattice of the lo

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Nomozov, A. K., Kh S. Beknazarov, Y. A. Geldiev, B. E. Babamurodov, N. Sh Muzaffarova, and S. G. Yuldashova. "SYNTHESIS OF PFG BRAND CORROSION INHIBITOR AND ITS QUANTUM CHEMICAL CALCULATION RESULTS." Chemical Problems 23, no. 3 (2025): 297–309. https://doi.org/10.32737/2221-8688-2025-3-297-309.

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This article examines the optimal conditions for synthesizing a new type of corrosion inhibitor based on p-paraphenylenediamine, formalin, and glycine. It was determined that the ideal mole ratio of the initial substances is 1:2:2 mol, and the optimal temperature range is between 40 and 65 degrees Celsius. The reaction efficiency under these optimal conditions was found to be 89.4%. The structure of the synthesized corrosion inhibitor was analyzed using IR spectra. Additionally, the Avogadro, Hyper Chem 8.01, Asselrys MS Modeling 3.0.1 software was used to perform quantum chemical calculations

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Book chapters on the topic "AM1 semiempirical calculation"

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López, M., J. J. Lozano, J. Ruiz, and R. Pouplana. "Conformational search and transitional states study of arachidonic acid using molecular dynamics and AM1 semiempirical calculations." In Trends in QSAR and Molecular Modelling 92. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1472-1_106.

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Conference papers on the topic "AM1 semiempirical calculation"

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Moneteringtyas, Prisca Caesa, Agus Kuncaka, Dadan Hermawan, and Mudasir Mudasir. "Molecular Docking Study for Prediction of Chiral HPLC Separation of Hydroxychloroquine as an Alternative Antiviral of SARS-CoV-2." In Life Science, Materials and Applied Chemistry. Trans Tech Publications Ltd, 2022. http://dx.doi.org/10.4028/p-r9unm9.

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The HPLC chiral separation of hydroxychloroquine (HCQ) using chiral α-1-acid glycoprotein (AGP) column has been predicted based on a molecular docking approach. The research begins with the geometrical optimization of the HCQ compound using the quantum calculation method of semiempirical (SE) of PM6, AM1, and PM3, and Hartree-Fock (HF) and density functional theory (DFT/B3LYP) with the basis set of 3-21G, 6-31G, and 6-311G. Molecular docking was performed with AutoDock Vina and PyRx applications on exhaustiveness of 264. Redocking with AutoDock Vina was done using coordinates of X = 13.584; Y

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Praveen, P. A., R. Ramesh Babu, and K. Ramamurthi. "Validation of PM6 & PM7 semiempirical methods on polarizability calculations." In NANOFORUM 2014. AIP Publishing LLC, 2015. http://dx.doi.org/10.1063/1.4917991.

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