Статті в журналах з теми "In silico calculations"
Оформте джерело за APA, MLA, Chicago, Harvard та іншими стилями
Ознайомтеся з топ-50 статей у журналах для дослідження на тему "In silico calculations".
Біля кожної праці в переліку літератури доступна кнопка «Додати до бібліографії». Скористайтеся нею – і ми автоматично оформимо бібліографічне посилання на обрану працю в потрібному вам стилі цитування: APA, MLA, «Гарвард», «Чикаго», «Ванкувер» тощо.
Також ви можете завантажити повний текст наукової публікації у форматі «.pdf» та прочитати онлайн анотацію до роботи, якщо відповідні параметри наявні в метаданих.
Переглядайте статті в журналах для різних дисциплін та оформлюйте правильно вашу бібліографію.
Triveni, S., C. Naresh Babu, E. Bhargav, and M. Vijaya Jyothi. "in silico Design, ADME Prediction, Molecular Docking, Synthesis of Novel Triazoles, Indazoles & Aminopyridines and in vitro Evaluation of Antitubercular Activity." Asian Journal of Chemistry 32, no. 11 (2020): 2713–21. http://dx.doi.org/10.14233/ajchem.2020.22790.
Повний текст джерелаHerrera-Calderon, Oscar, Andres F. Yepes-Pérez, Jorge Quintero-Saumeth, Juan Pedro Rojas-Armas, Miriam Palomino-Pacheco, José Manuel Ortiz-Sánchez, Edwin César Cieza-Macedo та ін. "Carvacrol: An In Silico Approach of a Candidate Drug on HER2, PI3Kα, mTOR, hER-α, PR, and EGFR Receptors in the Breast Cancer". Evidence-Based Complementary and Alternative Medicine 2020 (26 жовтня 2020): 1–12. http://dx.doi.org/10.1155/2020/8830665.
Повний текст джерелаMaillard, Julien F., Johann Le Maître, Christopher P. Rüger, Mark Ridgeway, Christopher J. Thompson, Benoit Paupy, Marie Hubert-Roux, Melvin Park, Carlos Afonso, and Pierre Giusti. "Structural analysis of petroporphyrins from asphaltene by trapped ion mobility coupled with Fourier transform ion cyclotron resonance mass spectrometry." Analyst 146, no. 13 (2021): 4161–71. http://dx.doi.org/10.1039/d1an00140j.
Повний текст джерелаHajzer, Viktória, Roman Fišera, Attila Latika, Július Durmis, Jakub Kollár, Vladimír Frecer, Zuzana Tučeková, et al. "Stereoisomers of oseltamivir – synthesis, in silico prediction and biological evaluation." Organic & Biomolecular Chemistry 15, no. 8 (2017): 1828–41. http://dx.doi.org/10.1039/c6ob02673g.
Повний текст джерелаChen, Zihao, and Kristen A. Fichthorn. "Adsorption of alkylamines on Cu surfaces: identifying ideal capping molecules using first-principles calculations." Nanoscale 13, no. 44 (2021): 18536–45. http://dx.doi.org/10.1039/d1nr05759f.
Повний текст джерелаKawczak, Piotr, Leszek Bober, and Tomasz Bączek. "Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones." Combinatorial Chemistry & High Throughput Screening 21, no. 7 (November 15, 2018): 468–75. http://dx.doi.org/10.2174/1386207321666180827105856.
Повний текст джерелаAguilera-Porta, Neus, Giovanni Granucci, Jordi Muñoz-Muriedas, and Ines Corral. "Can in silico calculations assess phototoxicity of non-steroidal anti-inflammatory drugs?" Toxicology Letters 280 (October 2017): S282. http://dx.doi.org/10.1016/j.toxlet.2017.07.788.
Повний текст джерелаPitera, Jed W., and Peter A. Kollman. "Exhaustive mutagenesis in silico: Multicoordinate free energy calculations on proteins and peptides." Proteins: Structure, Function, and Genetics 41, no. 3 (2000): 385–97. http://dx.doi.org/10.1002/1097-0134(20001115)41:3<385::aid-prot100>3.0.co;2-r.
Повний текст джерелаManolov, Stanimir, Iliyan Ivanov, and Dimitar Bojilov. "Microwave-assisted synthesis of 1,2,3,4-tetrahydroisoquinoline sulfonamide derivatives and their biological evaluation." Journal of the Serbian Chemical Society, no. 00 (2020): 76. http://dx.doi.org/10.2298/jsc200802076m.
Повний текст джерелаFaletrov, Y. V., V. O. Maliugin, N. S. Frolova, and V. M. Shkumatov. "<i>In silico</i> evaluation of new affine interactions of methylcoumarin with cytochromes P450." Proceedings of the National Academy of Sciences of Belarus, Chemical Series 58, no. 2 (June 8, 2022): 186–90. http://dx.doi.org/10.29235/1561-8331-2022-58-2-186-190.
Повний текст джерелаCioslowski, Jerzy. "Electronic Structure Calculations on Endohedral Complexes of Fullerenes: Reminiscences and Prospects." Molecules 28, no. 3 (February 1, 2023): 1384. http://dx.doi.org/10.3390/molecules28031384.
Повний текст джерелаBartuzi, Damian, Ewa Kędzierska, Agnieszka A. Kaczor, Helmut Schmidhammer, and Dariusz Matosiuk. "Novel Positive Allosteric Modulators of µ Opioid Receptor—Insight from In Silico and In Vivo Studies." International Journal of Molecular Sciences 21, no. 22 (November 11, 2020): 8463. http://dx.doi.org/10.3390/ijms21228463.
Повний текст джерелаYang, Hui, Choon-Hong Tan, and Ming Wah Wong. "In silico characterization and prediction of thiourea-like neutral bidentate halogen bond catalysts." Organic & Biomolecular Chemistry 19, no. 32 (2021): 7051–60. http://dx.doi.org/10.1039/d1ob01092a.
Повний текст джерелаAlsharif, Shada A., David Power, Ian Rouse, and Vladimir Lobaskin. "In Silico Prediction of Protein Adsorption Energy on Titanium Dioxide and Gold Nanoparticles." Nanomaterials 10, no. 10 (October 4, 2020): 1967. http://dx.doi.org/10.3390/nano10101967.
Повний текст джерелаTsakiridou, Georgia, Christos Reppas, Martin Kuentz, and Lida Kalantzi. "A Novel Rheological Method to Assess Drug-Polymer Interactions Regarding Miscibility and Crystallization of Drug in Amorphous Solid Dispersions for Oral Drug Delivery." Pharmaceutics 11, no. 12 (November 22, 2019): 625. http://dx.doi.org/10.3390/pharmaceutics11120625.
Повний текст джерелаSaha, Saumen, and Joydeep Chowdhury. "Binding Interaction of Juglone with Lysozyme: Spectroscopic Studies Aided by In Silico Calculations." Journal of Photochemistry and Photobiology B: Biology 193 (April 2019): 89–99. http://dx.doi.org/10.1016/j.jphotobiol.2019.02.006.
Повний текст джерелаSiddiqui, Shamoon Ahmad. "In silico design of organic p–n junction diodes using quantum chemical calculations." Journal of Computational Electronics 19, no. 1 (January 28, 2020): 80–90. http://dx.doi.org/10.1007/s10825-020-01447-z.
Повний текст джерелаLagunes, Irene, Paloma Begines, Adrián Silva, Alexis R. Galán, Adrián Puerta, Miguel X. Fernandes, Inés Maya, José G. Fernández-Bolaños, Óscar López, and José M. Padrón. "Selenocoumarins as new multitarget antiproliferative agents: Synthesis, biological evaluation and in silico calculations." European Journal of Medicinal Chemistry 179 (October 2019): 493–501. http://dx.doi.org/10.1016/j.ejmech.2019.06.073.
Повний текст джерелаArtyushenko, P. V., V. A. Mironov, D. I. Morozov, I. A. Shchugoreva, N. Borbone, F. N. Tomilin, and A. S. Kichkailo. "Computational approach to design of aptamers to the receptor binding domain of SARS-CoV-2." Siberian Medical Review, no. 2 (2021): 66–67. http://dx.doi.org/10.20333/25000136-2021-2-66-67.
Повний текст джерелаGarcia, Danielle R., Felipe R. Souza, Ana P. Guimarães, Martin Valis, Zbyšek Pavelek, Kamil Kuca, Teodorico C. Ramalho, and Tanos C. C. França. "In Silico Studies of Potential Selective Inhibitors of Thymidylate Kinase from Variola virus." Pharmaceuticals 14, no. 10 (October 9, 2021): 1027. http://dx.doi.org/10.3390/ph14101027.
Повний текст джерелаYepes-Pérez, Andres F., Oscar Herrera-Calderon, José-Emilio Sánchez-Aparicio, Laura Tiessler-Sala, Jean-Didier Maréchal, and Wilson Cardona-G. "Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat’s Claw) against the Main Protease 3CLpro of SARS-CoV-2 by Molecular Modeling." Evidence-Based Complementary and Alternative Medicine 2020 (September 30, 2020): 1–14. http://dx.doi.org/10.1155/2020/4932572.
Повний текст джерелаAni R, Anand P S, Sreenath B, and Deepa O S. "In Silico Prediction Tool for Drug-likeness of Compounds based on Ligand Based Screening." International Journal of Research in Pharmaceutical Sciences 11, no. 4 (October 6, 2020): 6273–81. http://dx.doi.org/10.26452/ijrps.v11i4.3310.
Повний текст джерелаRamasamy, Suresh, Singanan Ponnuchamy, and Sivakumar Ponnusamy. "Synthesis of Selective Bioactive Pyridylpyridones: in silico Studies and Biological Evaluations." Asian Journal of Chemistry 32, no. 5 (2020): 985–94. http://dx.doi.org/10.14233/ajchem.2020.22290.
Повний текст джерелаKaur, Ramandeep, Rajnish Kumar, Nilambra Dogra, Ashok Kumar, Ashok Kumar Yadav та Manoj Kumar. "Synthesis and studies of thiazolidinedione–isatin hybrids as α-glucosidase inhibitors for management of diabetes". Future Medicinal Chemistry 13, № 5 (березень 2021): 457–85. http://dx.doi.org/10.4155/fmc-2020-0022.
Повний текст джерелаManolov, Stanimir, Iliyan Ivanov, and Dimitar Bojilov. "Synthesis of New 1,2,3,4-Tetrahydroquinoline Hybrid of Ibuprofen and Its Biological Evaluation." Molbank 2022, no. 1 (March 7, 2022): M1350. http://dx.doi.org/10.3390/m1350.
Повний текст джерелаIbrahim, Mahmoud A. A., Alaa H. M. Abdelrahman, Mohamed A. M. Atia, Tarik A. Mohamed, Mahmoud F. Moustafa, Abdulrahim R. Hakami, Shaden A. M. Khalifa, et al. "Blue Biotechnology: Computational Screening of Sarcophyton Cembranoid Diterpenes for SARS-CoV-2 Main Protease Inhibition." Marine Drugs 19, no. 7 (July 13, 2021): 391. http://dx.doi.org/10.3390/md19070391.
Повний текст джерелаSzeleszczuk, Łukasz, Anna Helena Mazurek, Katarzyna Milcarz, Ewa Napiórkowska, and Dariusz Maciej Pisklak. "Can We Predict the Isosymmetric Phase Transition? Application of DFT Calculations to Study the Pressure Induced Transformation of Chlorothiazide." International Journal of Molecular Sciences 22, no. 18 (September 18, 2021): 10100. http://dx.doi.org/10.3390/ijms221810100.
Повний текст джерелаFischer, Michael. "Interaction of water with (silico)aluminophosphate zeotypes: a comparative investigation using dispersion-corrected DFT." Physical Chemistry Chemical Physics 18, no. 23 (2016): 15738–50. http://dx.doi.org/10.1039/c6cp02289h.
Повний текст джерелаJacoby, Edgar, Herman Van Vlijmen, Olivier Querolle, Ian Stansfield, Lieven Meerpoel, Matthias Versele, George Hynd, and Ricardo Attar. "FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma." Future Drug Discovery 2, no. 3 (July 1, 2020): FDD43. http://dx.doi.org/10.4155/fdd-2020-0004.
Повний текст джерелаGeorgiou, Nikitas, Antigoni Cheilari, Danai Karta, Eleni Chontzopoulou, Janez Plavec, Demeter Tzeli, Stamatia Vassiliou, and Thomas Mavromoustakos. "Conformational Properties and Putative Bioactive Targets for Novel Thiosemicarbazone Derivatives." Molecules 27, no. 14 (July 16, 2022): 4548. http://dx.doi.org/10.3390/molecules27144548.
Повний текст джерелаNada, Hossam, Ahmed Elkamhawy, and Kyeong Lee. "Identification of 1H-purine-2,6-dione derivative as a potential SARS-CoV-2 main protease inhibitor: molecular docking, dynamic simulations, and energy calculations." PeerJ 10 (October 7, 2022): e14120. http://dx.doi.org/10.7717/peerj.14120.
Повний текст джерелаSingh, Kalpana Virendra, Ramchander Merugu, and Jeeven Singh Solanki. "ZIKA VIRUS SERENE PROTEASE COMPLEX (NS2B-NS3) INHIBITION BY 2-AMINO-5-{[(1Z)-AMINO({[(Z)-BENZOYL]IMINO})METHYL]AMINO}-N-(5-AMINO-7-{[CARBAMOYL(PHENYL)METHYL]AMINO}-6-OXOHEPTYL)PENTANAMIDE, IN SILICO STUDIES." Asian Journal of Pharmaceutical and Clinical Research 10, no. 5 (May 1, 2017): 210. http://dx.doi.org/10.22159/ajpcr.2017.v10i5.17286.
Повний текст джерелаVelihina, Yevheniia, Nataliya Obernikhina, Stepan Pilyo, Maryna Kachaeva, Oleksiy Kachkovsky, and Volodymyr Brovarets. "In silico study of binding affinity of nitrogenous bicyclic heterocycles: fragment-to-fragment approach." Ukr. Bioorg. Acta 2020, Vol. 15, N2 15, no. 2 (December 30, 2020): 49–59. http://dx.doi.org/10.15407/bioorganica2020.02.049.
Повний текст джерелаBack, Seoin, Jonggeol Na, Kevin Tran, and Zachary W. Ulissi. "In silico discovery of active, stable, CO-tolerant and cost-effective electrocatalysts for hydrogen evolution and oxidation." Physical Chemistry Chemical Physics 22, no. 35 (2020): 19454–58. http://dx.doi.org/10.1039/d0cp03017a.
Повний текст джерелаSethi, Aaftaab, Swetha Sanam, Sharon Munagalasetty, Sivaraman Jayanthi, and Mallika Alvala. "Understanding the role of galectin inhibitors as potential candidates for SARS-CoV-2 spike protein: in silico studies." RSC Advances 10, no. 50 (2020): 29873–84. http://dx.doi.org/10.1039/d0ra04795c.
Повний текст джерелаChagnes, Alexandre, Aurélien Moncomble, and Gérard Cote. "In-Silico Calculations as a Helpful Tool for Designing New Extractants in Liquid-Liquid Extraction." Solvent Extraction and Ion Exchange 31, no. 5 (March 5, 2013): 499–518. http://dx.doi.org/10.1080/07366299.2013.775884.
Повний текст джерелаTayfuroglu, Omer, Abdulkadir Kocak, and Yunus Zorlu. "In Silico Investigation into H2 Uptake in MOFs: Combined Text/Data Mining and Structural Calculations." Langmuir 36, no. 1 (December 19, 2019): 119–29. http://dx.doi.org/10.1021/acs.langmuir.9b03618.
Повний текст джерелаBienboire-Frosini, Cécile, Rajesh Durairaj, Paolo Pelosi, and Patrick Pageat. "The Major Cat Allergen Fel d 1 Binds Steroid and Fatty Acid Semiochemicals: A Combined In Silico and In Vitro Study." International Journal of Molecular Sciences 21, no. 4 (February 18, 2020): 1365. http://dx.doi.org/10.3390/ijms21041365.
Повний текст джерелаSchmidt, Denis, Magdalena M. Scharf, Dominique Sydow, Eva Aßmann, Maria Martí-Solano, Marina Keul, Andrea Volkamer, and Peter Kolb. "Analyzing Kinase Similarity in Small Molecule and Protein Structural Space to Explore the Limits of Multi-Target Screening." Molecules 26, no. 3 (January 26, 2021): 629. http://dx.doi.org/10.3390/molecules26030629.
Повний текст джерелаBell, David R., Jeffrey K. Weber, Wang Yin, Tien Huynh, Wei Duan, and Ruhong Zhou. "In silico design and validation of high-affinity RNA aptamers targeting epithelial cellular adhesion molecule dimers." Proceedings of the National Academy of Sciences 117, no. 15 (March 31, 2020): 8486–93. http://dx.doi.org/10.1073/pnas.1913242117.
Повний текст джерелаAhmed, Muhammad Naeem, Mehreen Ghias, Syed Wadood Ali Shah, Mohammad Shoaib, Muhammad Nawaz Tahir, Muhammad Ashfaq, Mahmoud A. A. Ibrahim, Hina Andleeb, Diego M. Gil, and Antonio Frontera. "X-ray characterization, Hirshfeld surface analysis, DFT calculations, in vitro and in silico lipoxygenase inhibition (LOX) studies of dichlorophenyl substituted 3-hydroxy-chromenones." New Journal of Chemistry 45, no. 42 (2021): 19928–40. http://dx.doi.org/10.1039/d1nj04340d.
Повний текст джерелаOgunyemi, Babatunde Temitope, and Ogunyemi Olajide Oderinlo. "In-silico investigation of oxoaporphine alkaloids of Xylopia aethiopica against SARS-COV-2 main protease." AROC in Natural Products Research 02, no. 01 (February 26, 2022): 01–12. http://dx.doi.org/10.53858/arocnpr02010112.
Повний текст джерелаSpirtovic-Halilovic, Selma, Mirsada Salihovic, Hurija Dzudzevic-Cancar, Snezana Trifunovic, Suncica Roca, Dzenita Softic, and Davorka Zavrsnik. "DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety." Journal of the Serbian Chemical Society 79, no. 4 (2014): 435–43. http://dx.doi.org/10.2298/jsc130628077s.
Повний текст джерелаEl Hassab, Mahmoud A., Tamer M. Ibrahim, Aly A. Shoun, Sara T. Al-Rashood, Hamad M. Alkahtani, Amal Alharbi, Razan O. Eskandrani, and Wagdy M. Eldehna. "In silico identification of potential SARS COV-2 2′-O-methyltransferase inhibitor: fragment-based screening approach and MM-PBSA calculations." RSC Advances 11, no. 26 (2021): 16026–33. http://dx.doi.org/10.1039/d1ra01809d.
Повний текст джерелаWang, Honglei, Yanliang Zhao, Huixuan Zhao, Junxia Yang, Dong Zhai, Lei Sun, and Weiqiao Deng. "In silico design of metal-free hydrophosphate catalysts for hydrogenation of CO2 to formate." Physical Chemistry Chemical Physics 24, no. 5 (2022): 2901–8. http://dx.doi.org/10.1039/d1cp04582b.
Повний текст джерелаCzaja, Kornelia, Jacek Kujawski, Elżbieta Jodłowska-Siewert, Paulina Szulc, Tomasz Ratajczak, Dominika Krygier, Marcin K. Chmielewski, and Marek K. Bernard. "On the Interactions of Fused Pyrazole Derivative with Selected Amino Acids: DFT Calculations." Journal of Chemistry 2017 (2017): 1–9. http://dx.doi.org/10.1155/2017/8124323.
Повний текст джерелаOladipo, Segun Daniel, Tunde Lewis Yusuf, Sizwe Joshua Zamisa, Gideon Femi Tolufashe, Kolawole Ayodapo Olofinsan, Zikhona Tywabi-Ngeva, and Nonhlangabezo Mabuba. "Synthesis, crystal structure with free radical scavenging activity and theoretical studies of Schiff bases derived from 1-naphthylamine, 2,6-diisopropylaniline, and substituted benzaldehyde." European Journal of Chemistry 12, no. 2 (June 30, 2021): 204–15. http://dx.doi.org/10.5155/eurjchem.12.2.204-215.2088.
Повний текст джерелаCotuá, José, and Sandra Cotes. "In silico Study of Solvent Effects on the Intramolecular Hydrogen Bond of Hydroxy Proline." Oriental Journal Of Chemistry 38, no. 3 (June 30, 2022): 676–80. http://dx.doi.org/10.13005/ojc/380318.
Повний текст джерелаHe, Xianran, Yousong Nie, Min Zhong, Shaolei Li, Xiaolong Li, Yi Guo, Zhenming Liu, et al. "New organoselenides (NSAIDs-Se derivatives) as potential anticancer agents: Synthesis, biological evaluation and in silico calculations." European Journal of Medicinal Chemistry 218 (June 2021): 113384. http://dx.doi.org/10.1016/j.ejmech.2021.113384.
Повний текст джерелаIzquierdo, Rodolfo, Néstor Cubillan, Mayamaru Guerra, and Merlín Rosales. "Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations." International Journal of Hydrogen Energy 46, no. 34 (May 2021): 17853–70. http://dx.doi.org/10.1016/j.ijhydene.2021.02.201.
Повний текст джерела