List of works - Hemant Kumar Srivastava

A web server for analysis, comparison and prediction of protein ligand binding sites

scientific article

Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models.

scientific article published on 18 July 2011

Benchmarking of different molecular docking methods for protein-peptide docking

scientific article published on 04 February 2019

Calculation of transition dipole moment in fluorescent proteins--towards efficient energy transfer

scientific article published on 14 February 2012

Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study

scientific article published on 01 January 2010

Comparative QSAR study of phenol derivatives with the help of density functional theory.

scientific article published on 19 September 2005

Comparison of computational methods to model DNA minor groove binders.

scientific article

DFT-based QSAR study of testosterone and its derivatives.

scientific article published in January 2004

Efficient estimation of MMGBSA-based BEs for DNA and aromatic furan amidino derivatives.

scientific article published on 9 August 2012

Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions.

scientific article published on 8 January 2015

Formation of diethyl 2-amino-1-cyclopentenylphosphonates: a simple synthesis with a unique mechanism

scientific article published on 25 May 2007

Geometry-Driven Iminosemiquinone Radical to Cu(II) Electron Transfer and Stabilization of an Elusive Five-Coordinate Cu(I) Complex: Synthesis, Characterization, and Reactivity with KO2

scientific article published on 28 August 2018

Metal-Free Sequential C(sp2)-H/OH and C(sp3)-H Aminations of Nitrosoarenes and N-Heterocycles to Ring-Fused Imidazoles

scientific article published on 09 May 2017

Modeling antimalarial and antihuman African trypanosomiasis compounds: a ligand- and structure-based approaches

scientific article published on 23 November 2019

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

scientific article published on 08 November 2012

Peptide-like and small-molecule inhibitors against Covid-19

scientific article published on 20 April 2020

Quinazolinone linked pyrrolo[2,1-c][1,4]benzodiazepine (PBD) conjugates: Design, synthesis and biological evaluation as potential anticancer agents.

scientific article

Secondary amine salt catalyzed controlled activation of 2-deoxy sugar lactols towards alpha-selective dehydrative glycosylation

scientific article published on 10 April 2018

Selective and high yield transformation of glycerol to lactic acid using NNN pincer ruthenium catalysts

scientific article published on 28 July 2020

Semiempirical QSAR study and ligand receptor interaction of estrogens.

scientific article published in January 2005

Stereoelectronic effect of curved aromatic structures: favoring the unexpected endo conformation of benzylic-substituted sumanene

scientific article published on 10 June 2013

Stereospecific Assembly of Fused Imidazolidines via Tandem Ring Opening/Oxidative Amination of Aziridines with Cyclic Secondary Amines Using Photoredox Catalysis

scientific article published on 05 September 2019

Synthesis of β- and γ-lactam fused dihydropyrazinones from Ugi adducts via a sequential ring construction strategy

scientific article published on 23 September 2020

The efficacy of conceptual DFT descriptors and docking scores on the QSAR models of HIV protease inhibitors

scientific article published on 01 September 2012

Trisulfides over disulfides: highly selective synthetic strategies, anti-proliferative activities and sustained H2S release profiles

scientific article published on 01 November 2019

Viability of clathrate hydrates as CO2 capturing agents: a theoretical study.

scientific article published on 14 June 2011

Visible-Light-Mediated Ir(III)-Catalyzed Concomitant C3 Oxidation and C2 Amination of Indoles

scientific article published on 09 May 2019

pH-Regulated anion transport activities of bis(iminourea) derivatives across the cell and vesicle membrane

scientific article published on 01 June 2019

tert-Butyl Nitrite Mediated Synthesis of 1,2,4-Oxadiazol-5(4 H)-ones from Terminal Aryl Alkenes

scientific article published on 17 June 2019

List of works by Hemant Kumar Srivastava

A web server for analysis, comparison and prediction of protein ligand binding sites

Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models.

Benchmarking of different molecular docking methods for protein-peptide docking

Calculation of transition dipole moment in fluorescent proteins--towards efficient energy transfer

Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study

Comparative QSAR study of phenol derivatives with the help of density functional theory.

Comparison of computational methods to model DNA minor groove binders.

DFT-based QSAR study of testosterone and its derivatives.

Efficient estimation of MMGBSA-based BEs for DNA and aromatic furan amidino derivatives.

Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions.

Formation of diethyl 2-amino-1-cyclopentenylphosphonates: a simple synthesis with a unique mechanism

Geometry-Driven Iminosemiquinone Radical to Cu(II) Electron Transfer and Stabilization of an Elusive Five-Coordinate Cu(I) Complex: Synthesis, Characterization, and Reactivity with KO2

Metal-Free Sequential C(sp2)-H/OH and C(sp3)-H Aminations of Nitrosoarenes and N-Heterocycles to Ring-Fused Imidazoles

Modeling antimalarial and antihuman African trypanosomiasis compounds: a ligand- and structure-based approaches

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

Peptide-like and small-molecule inhibitors against Covid-19

Quinazolinone linked pyrrolo[2,1-c][1,4]benzodiazepine (PBD) conjugates: Design, synthesis and biological evaluation as potential anticancer agents.

Secondary amine salt catalyzed controlled activation of 2-deoxy sugar lactols towards alpha-selective dehydrative glycosylation

Selective and high yield transformation of glycerol to lactic acid using NNN pincer ruthenium catalysts

Semiempirical QSAR study and ligand receptor interaction of estrogens.

Stereoelectronic effect of curved aromatic structures: favoring the unexpected endo conformation of benzylic-substituted sumanene

Stereospecific Assembly of Fused Imidazolidines via Tandem Ring Opening/Oxidative Amination of Aziridines with Cyclic Secondary Amines Using Photoredox Catalysis

Synthesis of β- and γ-lactam fused dihydropyrazinones from Ugi adducts via a sequential ring construction strategy

The efficacy of conceptual DFT descriptors and docking scores on the QSAR models of HIV protease inhibitors

Trisulfides over disulfides: highly selective synthetic strategies, anti-proliferative activities and sustained H2S release profiles

Viability of clathrate hydrates as CO2 capturing agents: a theoretical study.

Visible-Light-Mediated Ir(III)-Catalyzed Concomitant C3 Oxidation and C2 Amination of Indoles

pH-Regulated anion transport activities of bis(iminourea) derivatives across the cell and vesicle membrane

tert-Butyl Nitrite Mediated Synthesis of 1,2,4-Oxadiazol-5(4 H)-ones from Terminal Aryl Alkenes