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Nucleic acid G-quartets: insights into diverse patterns and optical properties
AK Jissy, UPM Ashik, A Datta
The Journal of Physical Chemistry C 115 (25), 12530-12546, 2011
Parametrization and benchmark of long-range corrected DFTB2 for organic molecules
VQ Vuong, J Akkarapattiakal Kuriappan, M Kubillus, JJ Kranz, T Mast, ...
Journal of Chemical Theory and Computation 14 (1), 115-125, 2018
Designing molecular switches based on DNA-base mispairing
AK Jissy, A Datta
The Journal of Physical Chemistry B 114 (46), 15311-15318, 2010
Mechanistic study for the facile oxidation of trimethoprim on a manganese porphyrin incorporated glassy carbon electrode
L Rajith, AK Jissy, KG Kumar, A Datta
The Journal of Physical Chemistry C 115 (44), 21858-21864, 2011
Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
M Gruden, L Andjeklović, AK Jissy, S Stepanović, M Zlatar, Q Cui, ...
Journal of computational chemistry 38 (25), 2171-2185, 2017
Effect of external electric field on H‐bonding and π‐stacking interactions in guanine aggregates
AK Jissy, A Datta
ChemPhysChem 13 (18), 4163-4172, 2012
Design and applications of noncanonical DNA base pairs
AK Jissy, A Datta
The journal of physical chemistry letters 5 (1), 154-166, 2014
What Stabilizes the LinPn Inorganic Double Helices?
AK Jissy, A Datta
The Journal of Physical Chemistry Letters 4 (6), 1018-1022, 2013
Sequence-Dependent Duplex Stabilization of a Metal-Mediated Based Pair
P Scharf, B Jash, JA Kuriappan, MP Waller, J Müller
Chemistry A European J 22 (1), 295-301, 2016
Can Arsenates replace phosphates in natural biochemical processes? A computational study
AK Jissy, A Datta
The Journal of Physical Chemistry B 117 (28), 8340-8346, 2013
Toward more efficient density‐based adaptive QM/MM methods
M Zheng, JA Kuriappan, MP Waller
International Journal of Quantum Chemistry 117 (6), e25336, 2017
Design, Synthesis, Dynamic Docking, Biochemical Characterization, and in Vivo Pharmacokinetics Studies of Novel Topoisomerase II Poisons with Promising …
JM Arencibia, N Brindani, S Franco-Ulloa, M Nigro, JA Kuriappan, ...
Journal of Medicinal Chemistry 63 (7), 3508-3521, 2020
Polyamine-containing etoposide derivatives as poisons of human type II topoisomerases: Differential effects on topoisomerase IIα and IIβ
AA Oviatt, JA Kuriappan, E Minniti, KR Vann, P Onuorah, A Minarini, ...
Bioorganic & medicinal chemistry letters 28 (17), 2961-2968, 2018
Molecular switching behavior in isosteric DNA base pairs
AK Jissy, S Konar, A Datta
ChemPhysChem 14 (6), 1219-1226, 2013
Smoothed potential MD simulations for dissociation kinetics of etoposide to unravel isoform specificity in targeting human topoisomerase II
JA Kuriappan, N Osheroff, M De Vivo
Journal of chemical information and modeling 59 (9), 4007-4017, 2019
Reactivity of germanones: far removed from ketones–a computational study
AK Jissy, SK Meena, A Datta
RSC Advances 3 (46), 24321-24327, 2013
π-Stacking interactions between G-quartets and circulenes: A computational study
AK Jissy, JHV Ramana, A Datta
Journal of Chemical Sciences 123, 891-900, 2011
Isophlorin derivatives: Structures and materials for n-Channel Organic Semiconductors
AK Jissy, A Datta
Journal of Computational Methods in Sciences and Engineering 10 (3-6), 203-218, 2010
Supplementary material for the article: Gruden, M.; Andjelkovic, L.; Jissy, AK; Stepanović, S.; Zlatar, M.; Cui, Q.; Elstner, M. Benchmarking Density Functional Tight Binding …
M Gruden-Pavlović, L Anđelković, AK Jissy, S Stepanović, M Zlatar, Q Cui, ...
Journal of Computational Chemistry, 2017
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