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ISSN 1144-0546, 10/2019, Volume 43, Issue 41, pp. 16374 - 16384
Metal-protein complexes, specifically lactoferrin (Lf), an iron-binding glycoprotein found naturally in milk and several other body fluids play a pivotal role... 
Journal Article
Journal Article
Structural Chemistry, ISSN 1040-0400, 10/2019, Volume 30, Issue 5, pp. 1715 - 1727
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 01/2019, Volume 1175, pp. 734 - 744
Density functional theory (DFT) method was employed to a comprehensive and systematic study of the impact of substitution and π-stacking interaction on the... 
7-subestituted 2-oxyisoquinoline-1,3(2H,4H)-diones (OIQ−) | π-stacking | DFT | SAPT | HIV integrase (HIV IN) | Metal chelation | 7-subestituted 2-oxyisoquinoline-1,3(2H,4H)-diones (OIQ
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 01/2019, Volume 1175, p. 734
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1016/j.molstruc.2018.08.042 
Analysis | Force and energy | HIV (Viruses)
Journal Article
NEW JOURNAL OF CHEMISTRY, ISSN 1144-0546, 11/2019, Volume 43, Issue 41, pp. 16374 - 16384
Metal-protein complexes, specifically lactoferrin (Lf), an iron-binding glycoprotein found naturally in milk and several other body fluids play a pivotal role... 
SERUM TRANSFERRIN | SUBSTITUTION | MOLECULAR-STRUCTURE | CRYSTAL-STRUCTURE | METALLOPROTEINS | COMPLEXES | CERULOPLASMIN | BIFUNCTIONAL CHELATOR | IRON-BINDING | VIBRATIONAL-SPECTRA | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
ChemPhysChem, ISSN 1439-4235, 05/2019, Volume 20, Issue 9, pp. 1126 - 1134
β‐lactam antibiotics, which are used to treat infectious diseases, are currently the most widely used class of antibiotics. This study focused on the chemical... 
β-lactam antibiotics | activation energy | force constant (FC) | transition state (TS) | ring strain energy (RSE)
Journal Article
IEEE/ACM Transactions on Computational Biology and Bioinformatics, ISSN 1545-5963, 03/2019, Volume 16, Issue 2, pp. 560 - 568
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 6/2018, Volume 32, Issue 6, pp. 687 - 701
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 01/2020, Volume 1199, p. 126950
Although the π-stacking interaction between the substituted aromatic ring of small molecule inhibitors and the cytosine nucleobase present at the active site... 
HIV-Integrase | Cytosine | Constant substituent | ESP | π-Stacking interaction | SAPT
Journal Article
Molecular BioSystems, ISSN 1742-206X, 10/2016, Volume 12, Issue 11, pp. 3385 - 3395
Regardless of advances in anti-HIV therapy, HIV infection remains an immense challenge due to the rapid onset of mutation instigating drug resistance.... 
Journal Article