Autori: Mary Shyma Y
| Naslov | Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene-a DFT study (Article) |
| Autori | Mary Sheena Y Mary Shyma Y Armakovic Stevan  Armakovic Sanja J Narayana Badiadka
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| Info | JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, (2022), vol. 40 br. 5, str. 2316-2326 |
| Projekat | Ministry of Education, Science and Technological Development of the Republic of Serbia [451-03-68/2020-14/2020-1] |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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| Naslov | Reactivity properties and adsorption behavior of a triazole derivative - DFT and MD simulation studies (Article) |
| Autori | Al-Ghulikah Hanan A Al-Mutairi Aamal A Hassan Hanan M Emam Ali A Mary Sheena Y Mary Shyma Y Armakovic Stevan Armakovic Sanja J
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| Info | JOURNAL OF MOLECULAR LIQUIDS, (2021), vol. 341 br. , str. - |
| Projekat | Deanship of Scientific Research at Princess Nourah bint Abdulrahman University through the Fasttrack Research Funding ProgramPrincess Nourah bint Abdulrahman University |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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| Naslov | Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase (Article; Early Access) |
| Autori | Mary Sheena Y Mary Shyma Y Armakovic Stevan Armakovic Sanja J Yadav Rohitash Celik Ismail Razavi Razieh
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| Info | JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, (2021), vol. br. , str. - |
| Projekat | Ministry of Education, Science and Technological Development, Serbia [451-03-9/2021-14/200125] |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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| Naslov | Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations (Article) |
| Autori | Mary Sheena Y Mary Shyma Y Bielenica Anna Armakovic Stevan Armakovic Sanja J Chandramohan Vivek Dammalli Manjunath
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| Info | JOURNAL OF MOLECULAR MODELING, (2021), vol. 27 br. 8, str. - |
| Projekat | Ministry of Education, Science and Technological Development, Serbia [451-03-68/2020-14/200125] |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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| Naslov | Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations (Article) |
| Autori | Mary Sheena Y Mary Shyma Y Armakovic Stevan Armakovic Sanja J Yadav Rohitash Celik Ismail Mane Pratap Chakraborty Brahmananda
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| Info | JOURNAL OF MOLECULAR LIQUIDS, (2021), vol. 335 br. , str. - |
| Projekat | Ministry of Education, Science and Technological Development, Serbia [451-03-68/2020-14/200125] |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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| Naslov | Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties (Article) |
| Autori | Mary Sheena Y Mary Shyma Y Armakovic Stevan Armakovic Sanja J Kratky Martin Vinsova Jarmila Baraldi Cecilia Gamberini Maria Cristina
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| Info | JOURNAL OF MOLECULAR LIQUIDS, (2021), vol. 329 br. , str. - |
| Projekat | Ministry of Education, Science and Technological Development of the Republic of Serbia [451-03-68/2020-14/200125]; Grant Agency of the Czech Republic [20-19638Y, CZ.02.1.01/0.0/0.0/16_019/0000841]; ERDFEuropean Commission |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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| Naslov | Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties (Article) |
| Autori | Armakovic Sanja J Mary Sheena Y Mary Shyma Y Pelemis Svetlana S Armakovic Stevan
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| Info | COMPUTATIONAL AND THEORETICAL CHEMISTRY, (2021), vol. 1197 br. , str. - |
| Projekat | Ministry of Education, Science and Technological Development of the Republic of Serbia [451-03-68/2020-14/200125]; Ministry for Scientific and Technological Development, Higher Education and Information Society of the Republic of Srpska, Bosnia and Herzeg |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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| Naslov | Investigation of reactive properties of an antiviral azatricyclo derivative-KDFT, MD and docking simulations (Article) |
| Autori | Mary Sheena Y Mary Shyma Y Armakovic Stevan Armakovic Sanja J Pakosinska-Parys Magdalena Yadav Rohitash Celik Ismail
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| Info | JOURNAL OF MOLECULAR STRUCTURE, (2021), vol. 1230 br. , str. - |
| Projekat | Ministry of Education, Science and Technological Development of the Republic of Serbia [451-03-68/2020-14/200125] |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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| Naslov | Investigation of reactive and spectroscopic properties of oxobutanoic acid derivative: Combined spectroscopic, DFT, MD and docking study (Article) |
| Autori | Mary Shyma Y Mary Shyma Y Panicker C Yohannan Armakovic Stevan Armakovic Sanja J Narayana Badiadka Sarojini Baladka K Van Alsenoy Christian
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| Info | JOURNAL OF MOLECULAR STRUCTURE, (2017), vol. 1148 br. , str. 266-275 |
| Projekat | Schrodinger Inc.; Ministry of Education, Science and Technological Development of Serbia [01171039, TR 34019] |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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| Naslov | Spectroscopic and reactive properties of a newly synthesized quinazoline derivative: Combined experimental, DFT, molecular dynamics and docking study (Article) |
| Autori | El-Azab Adel S Mary Shyma Y Mary Sheena Y Panicker C Yohannan Abdel-Aziz Alaa A-M Mohamed Menshawy A Armakovic Stevan Armakovic Sanja J Van Alsenoy Christian
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| Info | JOURNAL OF MOLECULAR STRUCTURE, (2017), vol. 1134 br. , str. 863-881 |
| Projekat | Deanship of Scientific Research at King Saud University [RG-1435-046]; Schrodinger Inc. |
| Ispravka | Web of Science Članak Elečas Rang časopisa Citati: Web of Science Scopus |
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