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Autori: Mary Sheena Y

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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)
Autori Mary Sheena Y Mary Shyma Y Armakovic Stevan  Armakovic Sanja J  Yadav Rohitash Celik Ismail Razavi Razieh 
Info JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, (2022), vol. 40 br. 21, str. 10952-10961
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 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 
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  
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 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 
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 
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 
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  
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 
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 Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron (Article)
Autori Haruna K Kumar Vesna S Armakovic Sanja J  Armakovic Stevan  Mary Sheena Y Thomas Renjith Popoola Saheed A Almohammedi AR Roxy MS Al-Saadi AA 
Info SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, (2020), vol. 228 br. , str. -
Projekat King Fahd University of Petroleum and Minerals (KFUPM); Ministry of Education, Science and Technological Development of Serbia [III41017]
Ispravka Web of Science   Članak   Elečas   Rang časopisa   Citati: Web of Science   Scopus  
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Naslov Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study (Article)
Autori Sureshkumar Bhaskaran Mary Sheena Y Panicker C Yohannan Suma Somasekharan Armakovic Stevan  Armakovic Sanja J  Van Alsenoy Christian Narayana Badiadka 
Info ARABIAN JOURNAL OF CHEMISTRY, (2020), vol. 13 br. 1, str. 632-648
Projekat Schrodinger Inc.; Ministry of Education, Science and Technological Development of Serbia [OI 171039, TR 34019]
Ispravka Web of Science   Članak   Elečas   Rang časopisa   Citati: Web of Science   Scopus  
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