G. Narahari Sastry

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U. Deva PriyakumarProfessor, IIIT HyderabadVerified email at iiit.ac.in
Tandabany DinadayalaneProfessor of Chemistry, Clark Atlanta UniversityVerified email at icnanotox.org
Subha Mahadevi AlladiUniversity of Washington; IICT HyderabadVerified email at uw.edu
Dolly VijayDepartment of Chemistry, University of DelhiVerified email at chemistry.du.ac.in
Vladimir PoroikovInstitute of Biomedical ChemistryVerified email at ibmc.msk.ru
Dr. Umadevi DeivasigamaniDST Scientist (WOSA), IIT PalakkadVerified email at tcd.ie
Soujanya Yarasi TirapatturCSIR-Indian Institute of Chemical TechnologyVerified email at iict.res.in
Hemant Kumar SrivastavaNational Institute of Pharmaceutical Education and Research GuwahatiVerified email at iitg.ac.in
Dr Gaddamanugu GayatriGuru Nanak UniversityVerified email at gniindia.org
Dr. Devesh KumarBabasaheb Bhimrao Ambedkar University, LucknowVerified email at bbau.ac.in
Dr. Preethi BadrinarayanSenior Computational Research ScientistVerified email at stjude.org
Mukesh Chourasia (PhD)Amity University, NoidaVerified email at amity.edu
Sam de VisserUniversity of ManchesterVerified email at manchester.ac.uk
Dr. Purushotham Uppula Ph.D., FICSResearch scientist QSTATIX Pvt. Ltd.Verified email at gniindia.org
Thomas Ballyprofessor for physical chemistry, University of Fribourg, SwitzerlandVerified email at unifr.ch
Sason ShaikProfessor of Chemistry, Institute of Chemistry, The Hebrew University of JerusalemVerified email at yfaat.ch.huji.ac.il
Prabhakar SripadiEx-Chief Scientist, Professor AcSIR, Department of Analytical & Structural ChemistryVerified email at iict.res.in
BANDARU SATEESHProfessor, Hangzhou Dianzi UniversityVerified email at hdu.edu.cn
Lagunin AlexeyИнститут биомедицинской химии им. В.Н. Ореховича РАМНVerified email at ibmc.msk.ru
Dr. Chinmayee ChoudhuryFaculty (Contractual), IISER, Mohali, IndiaVerified email at iisermohali.ac.in

G. Narahari Sastry

Indian Institute of Technology Hyderabad

Verified email at neist.res.in

artificial intelligence computational chemistry computational biology non-covalent interactions


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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	1151	2013
Cooperativity in noncovalent interactions AS Mahadevi, GN Sastry Chemical reviews 116 (5), 2775-2825, 2016	862	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	464	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	354	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	320	2005
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	195	2018
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	189	2011
Noncovalent interaction of carbon nanostructures D Umadevi, S Panigrahi, GN Sastry Accounts of chemical research 47 (8), 2574-2581, 2014	186	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	180	2010
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
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	177	2008
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	161	2008
The cooperativity of cation–π and π–π interactions D Vijay, GN Sastry Chemical Physics Letters 485 (1-3), 235-242, 2010	154	2010
Choline kinase: an important target for cancer S Janardhan, P Srivani, GN Sastry Current medicinal chemistry 13 (10), 1169-1186, 2006	144	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	143	2008
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	131	2012
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	130	2009
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	121	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	118	2004
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	114	2002

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