CAD V2.0

In CAD 2.0 Database Literature

Details of Literature

[1].

Reddy AS, Sastry GM, Sastry GN. Cation-Aromatic Database. Proteins 2007;67(4):1179-89.

https://doi.org/10.1002/prot.21202
[2].

Mahadevi AS, Sastry GN. Cation-π interaction: Its role and relevance in chemistry, biology, and material science. Chem Rev 2013;113(3):2100-38.

https://doi.org/10.1021/cr300222d
[3].

Mahadevi AS, Sastry GN. Cooperativity in non-covalent interactions. Chem Rev 2016;116(5):2775-825.

https://doi.org/10.1021/cr500344e
[4].

Ma JC, Dougherty DA. The Catio-π Interaction. Chem Rev 1997;97(5):1303-1324.

https://doi.org/10.1021/cr9603744
[5].

Wouters J. Cation-π (Na+-Trp) interactions in the crystal structure of tetragonal lysozyme. Protein Sci 1998;7(11):2472-2475.

https://doi.org/10.1002/pro.5560071127
[6].

Chaturvedi UC, Shrivastava R. Interaction of viral proteins with metal ions: role in maintaining the structure and functions of viruses. FEMS Immunol Med Microbiol 2005;43(3):105-114.

https://doi.org/10.1016/j.femsim.2004.11.004
[7].

Bindu PH, Sastry GM, Sastry GN. Characterization of calcium and magnesium binding domains of human 5-lipoxygenase. Biochem Biophys Res Commun 2004;320(1):461-467.

https://doi.org/10.1016/j.bbrc.2004.05.194
[8].

Chourasia M, Sastry GM, Sastry GN. Proton binding sites and conformational analysis of H+ K+-ATPase. Biochem Biophys Res Commun 2005;336(2):961-966.

https://doi.org/10.1016/j.bbrc.2005.08.205
[9].

Gallivan JP, Dougherty DA. A Computational Study of Cation-π Interactions vs Salt Bridges in Aqueous Media: Implications for Protein Engineering. J Am Chem Soc 2000;122(5):870-874.

https://doi.org/10.1021/ja991755c
[10].

Meyer EA, Castellano RK, Diederich F. Interactions with aromatic rings in chemical and biological recognition. Angew Chem Int Ed 2003;42(11):1210-1250.

https://doi.org/10.1002/anie.200390319
[11].

Dougherty DA. The cationπ interaction. Acc Chem Res 2013;46(4):885-893.

https://doi.org/10.1021/ar300265y
[12].

Kumar N, Gaur AS, Sastry GN. A perspective on the nature of cation-π interactions. J Chem Sci 2021; 133:1-3.

https://doi.org/10.1007/s12039-021-01959-6
[13].

Dougherty DA. Cation-π interactions involving aromatic amino acids. J Nutr 2007;137(6):1504S-1508S.

https://doi.org/10.1093/jn/137.6.1504S
[14].

Sunner J, Nishizawa K, Kebarle P. Ion-solvent molecule interactions in the gas phase. The potassium ion and benzene. J Phys Chem 1981; 85:1814-1820.

https://doi.org/10.1021/j150613a011
[15].

Cabarcos OM, Weinheimer CJ, Lisy JM. Size selectivity by cation-π interactions: solvation of K⁺ and Na⁺ by benzene and water. J Chem Phys 1999; 110:8429-8435.

https://doi.org/10.1063/1.478752
[16].

Cabarcos OM, Weinheimer CJ, Lisy JM. Competitive solvation of K⁺ by benzene and water: cation-π interactions and π-hydrogen bonds. J Chem Phys 1998; 108:5151-5154.

https://doi.org/10.1063/1.476310
[17].

Amicangelo JC, Armentrout PB. Absolute binding energies of alkali-metal cation complexes with benzene determined by threshold collision-induced dissociation experiments and ab initio theory. J Phys Chem A 2000; 104:11420–11432.

https://doi.org/10.1021/jp002652f
[18].

Spontarelli K, Infield DT, Nielsen HN, Holm R, Young VC, Galpin JD, Ahern CA, Vilsen B, Artigas P. Role of a conserved ion-binding site tyrosine in ion selectivity of the Na+/K+ pump. J Gen Physiol 2022; 154(7):e202113039.

https://doi.org/10.1085/jgp.202113039
[19].

McRee DE. Practical protein crystallography. Elsevier;1999.

https://books.google.co.in/books?hl=en&lr=&id=SqXQ1ANXQcEC&oi=fnd&pg=PP1&dq=McRee+DE.+Practical+protein+crystallography.+Elsevier%3B1999
[20].

Agranoff DD, Krishna S. Metal ion homeostasis and intracellular parasitism. Mol Microbiol 1998; 28:403-412.

https://doi.org/10.1046/j.1365-2958.1998.00790.x
[21].

Pyle A. Metal ions in the structure and function of RNA. J Biol Inorg Chem 2002; 7:679-690.

https://doi.org/10.1007/s00775-002-0387-6
[22].

De Wall SL, Meadows ES, Barbour LJ, Gokel GW. Synthetic receptors as models for alkali metal cation-π binding sites in proteins. Proc Natl Acad Sci 2000;97(12):6271-6276.

https://doi.org/10.1073/pnas.97.12.6271
[23].

Hu J, Barbour LJ, Gokel GW. Probing alkali metal–π interactions with the side chain residue of tryptophan. Proc Natl Acad Sci 2002;99(8):5121-5126.

https://doi.org/10.1073/pnas.082645599
[24].

Masson E, Schlosser M. π-Arene/metal binding: an issue not only of structure but also of reactivity. Org Lett 2005;7(10):1923-1925.

https://doi.org/10.1021/ol0502580
[25].

Ruan C, Rodgers MT. Cation- π interactions: structures and energetics of complexation of Na+ and K+ with the aromatic amino acids, phenylalanine, tyrosine, and tryptophan. J Am Chem Soc 2004;126(44):14600-14610.

https://doi.org/10.1021/ja048297e
[26].

Priyakumar UD, Sastry GN. Cation-π interactions of curved polycyclic systems: M+ (M= Li and Na) ion complexation with buckybowls. Tetrahedron Lett 2003;44(32):6043-6046.

https://doi.org/10.1016/S0040-4039(03)01512-0
[27].

Priyakumar UD, Punnagai M, Mohan GK, Sastry GN. A computational study of cation–π interactions in polycyclic systems: exploring the dependence on the curvature and electronic factors. Tetrahedron 2004;60(13):3037-3043.

https://doi.org/10.1016/j.tet.2004.01.086
[28].

Reddy AS, Sastry GN. Cation [M= H+, Li+, Na+, K+, Ca2+, Mg2+, NH4+, and NMe4+] interactions with the aromatic motifs of naturally occurring amino acids: a theoretical study. J Phys Chem A 2005;109(39):8893-8899.

https://doi.org/10.1021/jp0525179
[29].

Reddy AS, Vijay D, Sastry GM, Sastry GN. From subtle to substantial: role of metal ions on π- π interactions. J Phys Chem B 2006;110(6):2479-2481.

https://doi.org/10.1021/jp060018h
[30].

Vijay D, Sastry GN. A Computational Study on π and σ Modes of Metal Ion Binding to Heteroaromatics (CH) 5-m X m and (CH) 6-m X m (X= N and P): Contrasting Preferences Between Nitrogen-and Phosphorous-Substituted Rings. J Phys Chem A 2006;110(33):10148-10154.

https://doi.org/10.1021/jp062448d
[31].

Sharma B, Umadevi D, Sastry GN. Contrasting preferences of N and P substituted heteroaromatics towards metal binding: probing the regioselectivity of Li+ and Mg2+ binding to (CH)6-m-nNmPn. Phys Chem Chem Phys 2012;14(40):13922-13932.

https://doi.org/10.1039/C2CP41834G
[32].

Kumar N, Saha S, Sastry GN. Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study. Phys Chem Chem Phys 2021;23(14):8478-8488.

https://doi.org/10.1039/D0CP05689H
[33].

Kumar YB, Pandey A, Kumar N, Sastry GN. Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study. J Comput Chem 2023;44(3):432-441.

https://doi.org/10.1002/jcc.26977
[34].

Kumar N, Kumar YB, Sarma H, Sastry GN. Fate of Sc-Ion Interaction With Water: A Computational Study to Address Splitting Water Versus Solvating Sc Ion. Front Chem 2021; 9:738852.

https://doi.org/10.3389/fchem.2021.738852
[35].

Kumar YB, Kumar N, Sastry GN. First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water. Theor Chem Acc 2023;142(4):1-17.

https://doi.org/10.1007/s00214-023-02974-1
[36].

Chourasia M, Sastry GM, Sastry GN. Aromatic–aromatic interactions database, A2ID: an analysis of aromatic π-networks in proteins. Int J Biol Macromol 2011;48(4):540-552.

https://doi.org/10.1016/j.ijbiomac.2011.01.008
[37].

Gaur AS, Bhardwaj A, Sharma A, John L, Vivek MR, Tripathi N, Bharatam PV, Kumar R, Janardhan S, Mori A, Banerji A, et al. Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis MPDSTB (MPDS TB). J Chem Sci 2017; 129:515-531.

https://doi.org/10.1007/s12039-017-1268-4
[38].

Kumar N, Sarma H, Sastry GN. Repurposing of approved drug molecules for viral infectious diseases: a molecular modelling approach. J Biomol Struct Dyn 2022;40(17):8056-8072.

https://doi.org/10.1080/07391102.2021.1905558
[39].

Kumar N, Sastry GN. Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulations. J Mol Graphics Model 2021; 108:108000.

https://doi.org/10.1016/j.jmgm.2021.108000
[40].

Crowley PB, Golovin A. Cation-π interactions in protein-protein interfaces. Proteins 2005; 59(2):231-239.

https://doi.org/10.1002/prot.20417
[41].

Yang JF, Wang F, Wang MY, Wang D, Zhou ZS, Hao GF, Li QX, Yang GF. CIPDB: a biological structure databank for studying cation-π interactions. Drug Discov Today 2023;103546.

https://doi.org/10.1016/j.drudis.2023.103546
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Clementel D, Del Conte A, Monzon AM, Camagni GF, Minervini G, Piovesan D, Tosatto SC. RING 3.0: fast generation of probabilistic residue interaction networks from structural ensembles. Nucleic Acids Res 2022; 50 (W1):W651-W656.

https://doi.org/10.1093/nar/gkac365
[43].

Ding K, Yin S, Li Z, Jiang S, Yang Y, Zhou W, Zhang Y, Huang B. Observing Noncovalent Interactions in Experimental Electron Density for Macromolecular Systems: A Novel Perspective for Protein-Ligand Interaction Research. J Chem Inf Model 2022;62(7):1734-1743.

https://doi.org/10.1021/acs.jcim.1c01406
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Sparrow ZM, Ernst BG, Joo PT, Lao KU, DiStasio Jr RA. NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts. J Chem Phys 2021; 155(18):184303.

https://doi.org/10.1063/5.0068862
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Takaya D, Watanabe C, Nagase S, Kamisaka K, Okiyama Y, Moriwaki H, Yuki H, Sato T, Kurita N, Yagi Y, Takagi T, Kawashita N, Takaba K, Ozawa T, Takimoto-Kamimura M, Tanaka S, Fukuzawa K, Honma T. FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method. J Chem Inf Model 2021; 61(2):777-794.

https://doi.org/10.1021/acs.jcim.0c01062
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Rezac J, Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding. J Chem Theory Comput 2020; 16(4):2355-2368.

https://doi.org/10.1021/acs.jctc.9b01265
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Rezac J. Non-covalent interactions atlas benchmark data sets 2: Hydrogen bonding in an extended chemical space. J Chem Theory Comput 2020; 16(10):6305-6316.

https://doi.org/10.1021/acs.jctc.0c00715
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Kriz K, Novacek M, Rezac J. Non-covalent interactions atlas benchmark data sets 3: Repulsive contacts. J Chem Theory Comput 2021; 17(3):1548-1561.

https://doi.org/10.1021/acs.jctc.0c01341
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Kříž K, Řezáč J. Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions. Phys Chem Chem Phys 2022; 24(24):14794-14804.

https://doi.org/10.1039/D2CP01600A
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Řezáč J. Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space. Phys Chem Chem Phys 2022; 24(24):14780-14793.

https://doi.org/10.1039/D2CP01602H
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Burns LA, Faver JC, Zheng Z, Marshall MS, Smith DG, Vanommeslaeghe K, MacKerell Jr AD, Merz Jr KM, and Sherrill CD. The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions. The Journal of Chemical Physics 2017; 147(16):161727.

https://doi.org/10.1063/1.5001028
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Goerigk L, Hansen A, Bauer C, Ehrlich S, Najibi A, Grimme S. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. Phys Chem Chem Phys 2017; 19 (48):32184-32215.

https://doi.org/10.1039/C7CP04913G
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Bruno IJ, Cole JC, Lommerse JP, Rowland RS, Taylor R, Verdonk ML. IsoStar: a library of information about nonbonded interactions. J Comput Aided Mol Des 1997; 11(6):525-37.

https://doi.org/10.1023/A:1007934413448
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Novikov AS. IsoStar program suite for studies of noncovalent interactions in crystals of chemical compounds. Crystals 2021;11(2):162.

https://doi.org/10.3390/cryst11020162
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Adasme M, Linnemann KL, Bolz SN, Kaiser F, Salentin S, Haupt VJ, Schroeder M. PLIP 2021: Expanding the scope of the protein-ligand interaction profiler to DNA and RNA. Nucleic Acids Res 2021; 49(W1):W530-W534.

https://doi.org/10.1093/nar/gkab294
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Bai B, Zou R, Chan HCS, Li H, Yuan S. MolADI: A Web Server for Automatic Analysis of Protein-Small Molecule Dynamic Interactions. Molecules 2021; 26(15):4625.

https://doi.org/10.3390/molecules26154625
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Ferruz N, Schmidt S, Hocker B. ProteinTools: a toolkit to analyze protein structures. Nucleic Acids Res 2021; 49(W1):W559-W566.

https://doi.org/10.1093/nar/gkab375
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Das S, Chakrabarti S. Classification and prediction of protein-protein interaction interface using machine learning algorithm. Sci Rep 2021; 11(1):1-12.

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Heo L, Park S, Seok C. GalaxyWater-wKGB: Prediction of Water Positions on Protein Structure Using wKGB Statistical Potential. J Chem Inf Model 2021; 61(5):2283-2293.

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Fassio AV, Santos LH, Silveira SA, Ferreira RS, de Melo-Minardi RC. nAPOLI: A Graph-Based Strategy to Detect and Visualize Conserved Protein-Ligand Interactions in Large-Scale. IEEE/ACM Trans Comput Biol Bioinform 2019; 17(4):1317-1328.

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Felline A, Seeber M, Fanelli F. webPSN v2.0: a webserver to infer fingerprints of structural communication in biomacromolecules. Nucleic Acids Res 2020; 48(W1):W94-W103.

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Gopi S, Devanshu D, Rajasekaran N, Anantakrishnan S, Naganathan AN. pPerturb: A Server for Predicting Long-Distance Energetic Couplings and Mutation-Induced Stability Changes in Proteins via Perturbations. ACS Omega 2020; 5(2):1142-1146.

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Literature

Details of Literature

Reddy AS, Sastry GM, Sastry GN. Cation-Aromatic Database. Proteins 2007;67(4):1179-89.

Mahadevi AS, Sastry GN. Cation-π interaction: Its role and relevance in chemistry, biology, and material science. Chem Rev 2013;113(3):2100-38.

Mahadevi AS, Sastry GN. Cooperativity in non-covalent interactions. Chem Rev 2016;116(5):2775-825.

Ma JC, Dougherty DA. The Catio-π Interaction. Chem Rev 1997;97(5):1303-1324.

Wouters J. Cation-π (Na+-Trp) interactions in the crystal structure of tetragonal lysozyme. Protein Sci 1998;7(11):2472-2475.

Chaturvedi UC, Shrivastava R. Interaction of viral proteins with metal ions: role in maintaining the structure and functions of viruses. FEMS Immunol Med Microbiol 2005;43(3):105-114.

Bindu PH, Sastry GM, Sastry GN. Characterization of calcium and magnesium binding domains of human 5-lipoxygenase. Biochem Biophys Res Commun 2004;320(1):461-467.

Chourasia M, Sastry GM, Sastry GN. Proton binding sites and conformational analysis of H+ K+-ATPase. Biochem Biophys Res Commun 2005;336(2):961-966.

Gallivan JP, Dougherty DA. A Computational Study of Cation-π Interactions vs Salt Bridges in Aqueous Media: Implications for Protein Engineering. J Am Chem Soc 2000;122(5):870-874.

Meyer EA, Castellano RK, Diederich F. Interactions with aromatic rings in chemical and biological recognition. Angew Chem Int Ed 2003;42(11):1210-1250.

Dougherty DA. The cationπ interaction. Acc Chem Res 2013;46(4):885-893.

Kumar N, Gaur AS, Sastry GN. A perspective on the nature of cation-π interactions. J Chem Sci 2021; 133:1-3.

Dougherty DA. Cation-π interactions involving aromatic amino acids. J Nutr 2007;137(6):1504S-1508S.

Sunner J, Nishizawa K, Kebarle P. Ion-solvent molecule interactions in the gas phase. The potassium ion and benzene. J Phys Chem 1981; 85:1814-1820.

Cabarcos OM, Weinheimer CJ, Lisy JM. Size selectivity by cation-π interactions: solvation of K⁺ and Na⁺ by benzene and water. J Chem Phys 1999; 110:8429-8435.

Cabarcos OM, Weinheimer CJ, Lisy JM. Competitive solvation of K⁺ by benzene and water: cation-π interactions and π-hydrogen bonds. J Chem Phys 1998; 108:5151-5154.

Amicangelo JC, Armentrout PB. Absolute binding energies of alkali-metal cation complexes with benzene determined by threshold collision-induced dissociation experiments and ab initio theory. J Phys Chem A 2000; 104:11420–11432.

Spontarelli K, Infield DT, Nielsen HN, Holm R, Young VC, Galpin JD, Ahern CA, Vilsen B, Artigas P. Role of a conserved ion-binding site tyrosine in ion selectivity of the Na+/K+ pump. J Gen Physiol 2022; 154(7):e202113039.

McRee DE. Practical protein crystallography. Elsevier;1999.

Agranoff DD, Krishna S. Metal ion homeostasis and intracellular parasitism. Mol Microbiol 1998; 28:403-412.

Pyle A. Metal ions in the structure and function of RNA. J Biol Inorg Chem 2002; 7:679-690.

De Wall SL, Meadows ES, Barbour LJ, Gokel GW. Synthetic receptors as models for alkali metal cation-π binding sites in proteins. Proc Natl Acad Sci 2000;97(12):6271-6276.

Hu J, Barbour LJ, Gokel GW. Probing alkali metal–π interactions with the side chain residue of tryptophan. Proc Natl Acad Sci 2002;99(8):5121-5126.

Masson E, Schlosser M. π-Arene/metal binding: an issue not only of structure but also of reactivity. Org Lett 2005;7(10):1923-1925.

Ruan C, Rodgers MT. Cation- π interactions: structures and energetics of complexation of Na+ and K+ with the aromatic amino acids, phenylalanine, tyrosine, and tryptophan. J Am Chem Soc 2004;126(44):14600-14610.

Priyakumar UD, Sastry GN. Cation-π interactions of curved polycyclic systems: M+ (M= Li and Na) ion complexation with buckybowls. Tetrahedron Lett 2003;44(32):6043-6046.

Priyakumar UD, Punnagai M, Mohan GK, Sastry GN. A computational study of cation–π interactions in polycyclic systems: exploring the dependence on the curvature and electronic factors. Tetrahedron 2004;60(13):3037-3043.

Reddy AS, Sastry GN. Cation [M= H+, Li+, Na+, K+, Ca2+, Mg2+, NH4+, and NMe4+] interactions with the aromatic motifs of naturally occurring amino acids: a theoretical study. J Phys Chem A 2005;109(39):8893-8899.

Reddy AS, Vijay D, Sastry GM, Sastry GN. From subtle to substantial: role of metal ions on π- π interactions. J Phys Chem B 2006;110(6):2479-2481.

Vijay D, Sastry GN. A Computational Study on π and σ Modes of Metal Ion Binding to Heteroaromatics (CH) 5-m X m and (CH) 6-m X m (X= N and P): Contrasting Preferences Between Nitrogen-and Phosphorous-Substituted Rings. J Phys Chem A 2006;110(33):10148-10154.

Sharma B, Umadevi D, Sastry GN. Contrasting preferences of N and P substituted heteroaromatics towards metal binding: probing the regioselectivity of Li+ and Mg2+ binding to (CH)6-m-nNmPn. Phys Chem Chem Phys 2012;14(40):13922-13932.

Kumar N, Saha S, Sastry GN. Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study. Phys Chem Chem Phys 2021;23(14):8478-8488.

Kumar YB, Pandey A, Kumar N, Sastry GN. Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study. J Comput Chem 2023;44(3):432-441.

Kumar N, Kumar YB, Sarma H, Sastry GN. Fate of Sc-Ion Interaction With Water: A Computational Study to Address Splitting Water Versus Solvating Sc Ion. Front Chem 2021; 9:738852.

Kumar YB, Kumar N, Sastry GN. First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water. Theor Chem Acc 2023;142(4):1-17.

Chourasia M, Sastry GM, Sastry GN. Aromatic–aromatic interactions database, A2ID: an analysis of aromatic π-networks in proteins. Int J Biol Macromol 2011;48(4):540-552.

Gaur AS, Bhardwaj A, Sharma A, John L, Vivek MR, Tripathi N, Bharatam PV, Kumar R, Janardhan S, Mori A, Banerji A, et al. Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis MPDSTB (MPDS TB). J Chem Sci 2017; 129:515-531.

Kumar N, Sarma H, Sastry GN. Repurposing of approved drug molecules for viral infectious diseases: a molecular modelling approach. J Biomol Struct Dyn 2022;40(17):8056-8072.

Kumar N, Sastry GN. Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulations. J Mol Graphics Model 2021; 108:108000.

Crowley PB, Golovin A. Cation-π interactions in protein-protein interfaces. Proteins 2005; 59(2):231-239.

Yang JF, Wang F, Wang MY, Wang D, Zhou ZS, Hao GF, Li QX, Yang GF. CIPDB: a biological structure databank for studying cation-π interactions. Drug Discov Today 2023;103546.

Clementel D, Del Conte A, Monzon AM, Camagni GF, Minervini G, Piovesan D, Tosatto SC. RING 3.0: fast generation of probabilistic residue interaction networks from structural ensembles. Nucleic Acids Res 2022; 50 (W1):W651-W656.

Ding K, Yin S, Li Z, Jiang S, Yang Y, Zhou W, Zhang Y, Huang B. Observing Noncovalent Interactions in Experimental Electron Density for Macromolecular Systems: A Novel Perspective for Protein-Ligand Interaction Research. J Chem Inf Model 2022;62(7):1734-1743.

Sparrow ZM, Ernst BG, Joo PT, Lao KU, DiStasio Jr RA. NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts. J Chem Phys 2021; 155(18):184303.

Rezac J, Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding. J Chem Theory Comput 2020; 16(4):2355-2368.

Rezac J. Non-covalent interactions atlas benchmark data sets 2: Hydrogen bonding in an extended chemical space. J Chem Theory Comput 2020; 16(10):6305-6316.

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