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G. Narahari Sastry
G. Narahari Sastry
Indian Institute of Technology Hyderabad
Verifierad e-postadress på neist.res.in
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Cation− π interaction: Its role and relevance in chemistry, biology, and material science
AS Mahadevi, GN Sastry
Chemical reviews 113 (3), 2100-2138, 2013
11402013
Cooperativity in noncovalent interactions
AS Mahadevi, GN Sastry
Chemical reviews 116 (5), 2775-2825, 2016
8492016
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
4622007
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
3561997
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
3192005
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
1962018
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
1912011
Noncovalent interaction of carbon nanostructures
D Umadevi, S Panigrahi, GN Sastry
Accounts of chemical research 47 (8), 2574-2581, 2014
1852014
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
1852010
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
1832010
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
1772008
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
1592008
The cooperativity of cation–π and π–π interactions
D Vijay, GN Sastry
Chemical Physics Letters 485 (1-3), 235-242, 2010
1532010
Choline kinase: an important target for cancer
S Janardhan, P Srivani, GN Sastry
Current medicinal chemistry 13 (10), 1169-1186, 2006
1432006
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
1412008
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
1292012
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
1292009
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
1222011
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
1182004
Diels−Alder Reactivity of Butadiene and Cyclic Five-Membered Dienes ((CH)4X, X = CH2, SiH2, O, NH, PH, and S) with Ethylene:  A Benchmark Study
TC Dinadayalane, R Vijaya, A Smitha, GN Sastry
The Journal of Physical Chemistry A 106 (8), 1627-1633, 2002
1132002
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Artiklar 1–20