| Cation− π interaction: Its role and relevance in chemistry, biology, and material science AS Mahadevi, GN Sastry Chemical reviews 113 (3), 2100-2138, 2013 | 1051 | 2013 |
| Cooperativity in noncovalent interactions AS Mahadevi, GN Sastry Chemical reviews 116 (5), 2775-2825, 2016 | 776 | 2016 |
| Virtual screening in drug discovery-a computational perspective AS Reddy, SP Pati, PP Kumar, HN Pradeep, GN Sastry Current Protein and Peptide Science 8 (4), 329-351, 2007 | 434 | 2007 |
| Incorrect dissociation behavior of radical ions in density functional calculations T Bally, GN Sastry The Journal of Physical Chemistry A 101 (43), 7923-7925, 1997 | 352 | 1997 |
| Cation [M= H+, Li+, Na+, K+, Ca2+, Mg2+, NH4+, and NMe4+] interactions with the aromatic motifs of naturally occurring amino acids: a theoretical study AS Reddy, GN Sastry The Journal of Physical Chemistry A 109 (39), 8893-8903, 2005 | 308 | 2005 |
| Quantum mechanical study of physisorption of nucleobases on carbon materials: graphene versus carbon nanotubes D Umadevi, GN Sastry The Journal of Physical Chemistry Letters 2 (13), 1572-1576, 2011 | 186 | 2011 |
| What factors influence the rate constant of substrate epoxidation by compound I of cytochrome P450 and analogous iron (IV)-oxo oxidants? D Kumar, B Karamzadeh, GN Sastry, SP De Visser Journal of the American Chemical Society 132 (22), 7656-7667, 2010 | 180 | 2010 |
| Noncovalent interaction of carbon nanostructures D Umadevi, S Panigrahi, GN Sastry Accounts of chemical research 47 (8), 2574-2581, 2014 | 174 | 2014 |
| Synthesis, DNA-binding ability and anticancer activity of benzothiazole/benzoxazole–pyrrolo [2, 1-c][1, 4] benzodiazepine conjugates A Kamal, KS Reddy, MNA Khan, RV Shetti, MJ Ramaiah, S Pushpavalli, ... Bioorganic & medicinal chemistry 18 (13), 4747-4761, 2010 | 172 | 2010 |
| Exploring the size dependence of cyclic and acyclic π-systems on cation–π binding D Vijay, GN Sastry Physical Chemistry Chemical Physics 10 (4), 582-590, 2008 | 169 | 2008 |
| CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds AA Lagunin, VI Dubovskaja, AV Rudik, PV Pogodin, DS Druzhilovskiy, ... PloS one 13 (1), e0191838, 2018 | 164 | 2018 |
| The cooperativity of cation–π and π–π interactions D Vijay, GN Sastry Chemical Physics Letters 485 (1-3), 235-242, 2010 | 150 | 2010 |
| Comprehensive Study on the Solvation of Mono- and Divalent Metal Cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ JS Rao, TC Dinadayalane, J Leszczynski, GN Sastry The Journal of Physical Chemistry A 112 (50), 12944-12953, 2008 | 149 | 2008 |
| Choline kinase: an important target for cancer S Janardhan, P Srivani, GN Sastry Current medicinal chemistry 13 (10), 1169-1186, 2006 | 139 | 2006 |
| On the cooperativity of cation− π and hydrogen bonding interactions D Vijay, H Zipse, GN Sastry The Journal of Physical Chemistry B 112 (30), 8863-8867, 2008 | 135 | 2008 |
| Explicit solvent effect on cation− π interactions: a first principle investigation JS Rao, H Zipse, GN Sastry The Journal of Physical Chemistry B 113 (20), 7225-7236, 2009 | 125 | 2009 |
| Molecular dynamics investigation on a series of HIV protease inhibitors: assessing the performance of MM-PBSA and MM-GBSA approaches HK Srivastava, GN Sastry Journal of chemical information and modeling 52 (11), 3088-3098, 2012 | 124 | 2012 |
| Molecular and Ionic Interaction with Graphene Nanoflakes: A Computational Investigation of CO2, H2O, Li, Mg, Li+, and Mg2+ Interaction with Polycyclic Aromatic … D Umadevi, GN Sastry The Journal of Physical Chemistry C 115 (19), 9656-9667, 2011 | 120 | 2011 |
| A computational study of cation–π interactions in polycyclic systems: exploring the dependence on the curvature and electronic factors UD Priyakumar, M Punnagai, GPK Mohan, GN Sastry Tetrahedron 60 (13), 3037-3043, 2004 | 114 | 2004 |
| Aromatic–aromatic interactions database, A2ID: an analysis of aromatic π-networks in proteins M Chourasia, GM Sastry, GN Sastry International journal of biological macromolecules 48 (4), 540-552, 2011 | 107 | 2011 |
U. Deva PriyakumarProfessor, IIIT Hyderabad在 iiit.ac.in 的电子邮件经过验证
