G. Narahari Sastry

Overview

Best Publications

• Cation-π interaction: its role and relevance in chemistry, biology, and material science.

  A. Subha Mahadevi;G. Narahari Sastry

  1194
  Citations

• Cooperativity in Noncovalent Interactions.

  A. Subha Mahadevi;G. Narahari Sastry

  903
  Citations

• Virtual screening in drug discovery -- a computational perspective

  A. Srinivas Reddy;S. Priyadarshini Pati;P. Praveen Kumar;H.N. Pradeep

  447
  Citations

• INCORRECT DISSOCIATION BEHAVIOR OF RADICAL IONS IN DENSITY FUNCTIONAL CALCULATIONS

  Thomas Bally;G. Narahari Sastry

  364
  Citations

• Cation [M = H+, Li+, Na+, K+, Ca2+, Mg2+, NH4+, and NMe4+] interactions with the aromatic motifs of naturally occurring amino acids: a theoretical study.

  A Srinivas Reddy;G Narahari Sastry

  323
  Citations

• Quantum Mechanical Study of Physisorption of Nucleobases on Carbon Materials: Graphene versus Carbon Nanotubes

  Deivasigamani Umadevi;G. Narahari Sastry

  191
  Citations

• Noncovalent interaction of carbon nanostructures.

  Unknown

  191
  Citations

• What Factors Influence the Rate Constant of Substrate Epoxidation by Compound I of Cytochrome P450 and Analogous Iron(IV)-Oxo Oxidants?

  Devesh Kumar;Baharan Karamzadeh;G. Narahari Sastry;Sam P. de Visser

  187
  Citations

• Exploring the size dependence of cyclic and acyclic π-systems on cation–π binding

  Dolly Vijay;G. Narahari Sastry

  183
  Citations

• Synthesis, DNA-binding ability and anticancer activity of benzothiazole/benzoxazole-pyrrolo[2,1-c][1,4]benzodiazepine conjugates.

  Ahmed Kamal;K. Srinivasa Reddy;M. Naseer A. Khan;Rajesh V.C.R.N.C. Shetti

  168
  Citations

• Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+.

  J. Srinivasa Rao;T. C. Dinadayalane;Jerzy Leszczynski;G. Narahari Sastry

  164
  Citations

• The cooperativity of cation–π and π–π interactions

  Dolly Vijay;G. Narahari Sastry

  157
  Citations

• Cation−π Interactions of Bare and Coordinatively Saturated Metal Ions: Contrasting Structural and Energetic Characteristics

  A. Srinivas Reddy;Hendrik Zipse;G. Narahari Sastry

  153
  Citations

• Molecular and Ionic Interaction with Graphene Nanoflakes: A Computational Investigation of CO2, H2O, Li, Mg, Li+, and Mg2+ Interaction with Polycyclic Aromatic Hydrocarbons

  Deivasigamani Umadevi;G. Narahari Sastry

  152
  Citations

• On the Cooperativity of Cation−π and Hydrogen Bonding Interactions

  Dolly Vijay;Hendrik Zipse;G. Narahari Sastry

  143
  Citations

• Explicit Solvent Effect on Cation−π Interactions: A First Principle Investigation

  J. Srinivasa Rao;Hendrik Zipse;G. Narahari Sastry

  127
  Citations

• Molecular dynamics investigation on a series of HIV protease inhibitors: assessing the performance of MM-PBSA and MM-GBSA approaches.

  Hemant Kumar Srivastava;G. Narahari Sastry

  127
  Citations

• Effect of the axial ligand on substrate sulfoxidation mediated by iron(IV)-oxo porphyrin cation radical oxidants.

  Devesh Kumar;G. Narahari Sastry;Sam P. de Visser

  120
  Citations

• A computational study of cation–π interactions in polycyclic systems: exploring the dependence on the curvature and electronic factors

  U.Deva Priyakumar;M. Punnagai;G.P. Krishna Mohan;G.Narahari Sastry

  116
  Citations

• From subtle to substantial : Role of metal ions on π-π interactions

  A. Srinivas Reddy;Dolly Vijay;G. Madhavi Sastry;G. Narahari Sastry

  115
  Citations

• Exploration of C6H6 Potential Energy Surface: A Computational Effort to Unravel the Relative Stabilities and Synthetic Feasibility of New Benzene Isomers†

  T. C. Dinadayalane;U. Deva Priyakumar;G. Narahari Sastry

  109
  Citations