@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Yadav Rohitash,Celik Ismail,Razavi Razieh},
year={2022},
title={Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase},
journal={JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS},
volume={40},
number={21},
pages={10952-10961},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Narayana Badiadka},
year={2022},
title={Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene-a DFT study},
journal={JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS},
volume={40},
number={5},
pages={2316-2326},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2021},
title={Reactivity properties and adsorption behavior of a triazole derivative - DFT and MD simulation studies},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={341},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Bielenica Anna,Armakovic Stevan,Armakovic Sanja J,Chandramohan Vivek,Dammalli Manjunath},
year={2021},
title={Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations},
journal={JOURNAL OF MOLECULAR MODELING},
volume={27},
number={8},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Yadav Rohitash,Celik Ismail,Mane Pratap,Chakraborty Brahmananda},
year={2021},
title={Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={335},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Kratky Martin,Vinsova Jarmila,Baraldi Cecilia,Gamberini Maria Cristina},
year={2021},
title={Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties},
journal={JOURNAL OF MOLECULAR LIQUIDS},
volume={329},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Armakovic Sanja J,Mary Sheena Y,Mary Shyma Y,Pelemis Svetlana S,Armakovic Stevan},
year={2021},
title={Optoelectronic properties of the newly designed 1,3,5-triazine derivatives with isatin, chalcone and acridone moieties},
journal={COMPUTATIONAL AND THEORETICAL CHEMISTRY},
volume={1197},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Mary Sheena Y,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Pakosinska-Parys Magdalena,Yadav Rohitash,Celik Ismail},
year={2021},
title={Investigation of reactive properties of an antiviral azatricyclo derivative-KDFT, MD and docking simulations},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1230},
number={},
pages={-},
document_type={Article},
} 

@ARTICLE{
author={Mary Shyma Y,Mary Shyma Y,Panicker C Yohannan,Armakovic Stevan,Armakovic Sanja J,Narayana Badiadka,Sarojini Baladka K,Van Alsenoy Christian},
year={2017},
title={Investigation of reactive and spectroscopic properties of oxobutanoic acid derivative: Combined spectroscopic, DFT, MD and docking study},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1148},
number={},
pages={266-275},
document_type={Article},
} 

@ARTICLE{
author={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},
year={2017},
title={Spectroscopic and reactive properties of a newly synthesized quinazoline derivative: Combined experimental, DFT, molecular dynamics and docking study},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1134},
number={},
pages={863-881},
document_type={Article},
} 

@ARTICLE{
author={Pillai Renjith Raveendran,Menon Vidya V,Mary Shyma Y,Armakovic Stevan,Armakovic Sanja J,Panicker C Yohannan},
year={2017},
title={Vibrational spectroscopic investigations, molecular dynamic simulations and molecular docking studies of N '-diphenytmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide},
journal={JOURNAL OF MOLECULAR STRUCTURE},
volume={1130},
number={},
pages={208-222},
document_type={Article},
}