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P. Deepa, D. Thirumeignanam & P. Kolandaivel. (2019) An overview about the impact of hinge region towards the anticancer binding affinity of the Ck2 ligands: a quantum chemical analysis. Journal of Biomolecular Structure and Dynamics 37:15, pages 3859-3876.
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P. Deepa, R. Vijay Solomon, S. Angeline Vedha, P. Kolandaivel & P. Venuvanalingam. (2014) The nature of hydrogen bonding in R22(8) crystal motifs – a computational exploration. Molecular Physics 112:24, pages 3195-3205.
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B. Vijaya Pandiyan, P. Kolandaivel & P. Deepa. (2014) A theoretical perspective of the nature of hydrogen-bond types – the atoms in molecules approach. Molecular Physics 112:12, pages 1609-1623.
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Aditi Borkar, Indira Ghosh & Dhananjay Bhattacharyya. (2010) Structure and Dynamics of Double Helical DNA in Torsion Angle Hyperspace: A Molecular Mechanics Approach. Journal of Biomolecular Structure and Dynamics 27:5, pages 695-712.
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Palanisamy Deepa & Duraisamy Thirumeignanam. (2020) Understanding the potency of malarial ligand (D44) in plasmodium FKBP35 and modelled halogen atom (Br, Cl, F) functional groups. Journal of Molecular Graphics and Modelling 97, pages 107553.
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Sumana Gop, Ranjan Sutradhar, Sumana Chakraborty & T. P. Sinha. (2020) Tautomeric effect of guanine on stability, spectroscopic and absorbance properties in cytosine–guanine base pairs: a DFT and TD-DFT perspective. Theoretical Chemistry Accounts 139:2.
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Deepa Palanisamy. (2019) A quantum chemical perspective on the potency of electron donors and acceptors in pnicogen bonds (AS...N, P...N, N...N). Journal of Molecular Modeling 26:1.
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Palanisamy Deepa, B. Vijaya Pandiyan & Ponmalai Kolandaivel. (2018) Does the presence of water clusters induce the binding affinity of CK2 halogen ligands?: A quantum chemical perspective study. International Journal of Quantum Chemistry 118:16, pages e25644.
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V. S. Anithaa, S. Vijayakumar, M. Sudha & R. Shankar. (2017) Theoretical investigation on hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalators. Journal of Molecular Modeling 23:12.
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Palanisamy Deepa. (2017) An Overview of the Factors Influencing CK2 Ligands and the Impact of Crystal Waters: A Theoretical Study. Crystal Growth & Design 17:3, pages 1299-1315.
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Jie Shen, Haijun Wang & Yongmei Xia. (2012) A DFT study of hydrogen bond interactions between oxidative 2′-deoxyadenosine nucleotides and RNA nucleotides. Structural Chemistry 24:2, pages 559-571.
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P. Deepa, P. Kolandaivel & K. Senthilkumar. (2011) Structural properties and the effect of interaction of alkali (Li+, Na+, K+) and alkaline earth (Be2+, Mg2+, Ca2+) metal cations with G and SG-tetrads. Computational and Theoretical Chemistry 974:1-3, pages 57-65.
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Hung-Jin Huang, Hsin Wei Yu, Chien-Yu Chen, Chih-Ho Hsu, Hsin-Yi Chen, Kuei-Jen Lee, Fuu-Jen Tsai & Calvin Yu-Chian Chen. (2010) Current developments of computer-aided drug design. Journal of the Taiwan Institute of Chemical Engineers 41:6, pages 623-635.
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Andrea L. Millen, Cassandra D. M. Churchill, Richard A. Manderville & Stacey D. Wetmore. (2010) Effect of Watson−Crick and Hoogsteen Base Pairing on the Conformational Stability of C8-Phenoxyl-2′-deoxyguanosine Adducts. The Journal of Physical Chemistry B 114:40, pages 12995-13004.
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Luis Mejía-Mazariegos & Jesús Hernández-Trujillo. (2009) Electron density analysis of tautomeric mechanisms of adenine, thymine and guanine and the pairs of thymine with adenine or guanine. Chemical Physics Letters 482:1-3, pages 24-29.
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