List of works - Prakash Chandra Jha

A profound computational study to prioritize the natural compound inhibitors against the P. falciparum orotidine-5-monophosphate decarboxylase enzyme

scientific article published on 22 July 2019

A theoretical study on anion sensing mechanism of multi-phosphonium triarylboranes: intramolecular charge transfer and configurational changes

scientific article published on 26 May 2017

Bridged bis-BODIPYs: their synthesis, structures and properties

scientific article published on 16 September 2015

Computational investigation of binding of chloroquinone and hydroxychloroquinone against PLPro of SARS-CoV-2

scientific article published on 17 November 2020

Identification of PfENR inhibitors: A hybrid structure-based approach in conjunction with molecular dynamics simulations

scientific article published on 13 August 2018

Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches

scientific article published on 13 November 2020

Identification of the natural compound inhibitors against Plasmodium falciparum plasmepsin-II via common feature based screening and molecular dynamics simulations

scientific article published on 14 August 2020

In search of the representative pharmacophore hypotheses of the enzymatic proteome of Plasmodium falciparum: a multicomplex-based approach

scientific article published on 12 October 2018

Modeling two photon absorption cross sections of open-shell systems

scientific article published in January 2009

Multi-level structure-based pharmacophore modelling of caspase-3-non-peptide complexes: Extracting essential pharmacophore features and its application to virtual screening.

scientific article

Multicomplex-based pharmacophore modeling in conjunction with multi-target docking and molecular dynamics simulations for the identification of PfDHFR inhibitors

scientific article published on 16 January 2019

New simple molecular fluorescent probes for rapid and highly selective sensing of hydrazine by aggregate-induced emission

scientific article published on 26 May 2020

Pharmacophore model prediction, 3D-QSAR and molecular docking studies on vinyl sulfones targeting Nrf2-mediated gene transcription intended for anti-Parkinson drug design.

scientific article published on 23 November 2015

Pharmacophore modeling, molecular docking and molecular dynamics simulation for screening and identifying anti-dengue phytocompounds

scientific article published on 14 May 2019

Prioritization of natural compounds against mycobacterium tuberculosis 3-dehydroquinate dehydratase: A combined in-silico and in-vitro study.

scientific article

Probing the opportunities for designing anthelmintic leads by sub-structural topology-based QSAR modelling.

scientific article

Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory

scientific article published on 26 February 2008

Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease

scientific article published on 28 May 2009

Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach

scientific article published on June 2010

Spin multiplicity dependence of nonlinear optical properties

scientific article published in March 2009

The effect of various atomic partial charge schemes to elucidate consensus activity-correlating molecular regions: a test case of diverse QSAR models

scientific article published on 21 May 2015

Time-dependent density functional theory for nonlinear properties of open-shell systems

scientific article published in September 2007

Two- and three-photon absorption of organic ionic pyrylium based materials

scientific article published in May 2009

List of works by Prakash Chandra Jha

A profound computational study to prioritize the natural compound inhibitors against the P. falciparum orotidine-5-monophosphate decarboxylase enzyme

A theoretical study on anion sensing mechanism of multi-phosphonium triarylboranes: intramolecular charge transfer and configurational changes

Bridged bis-BODIPYs: their synthesis, structures and properties

Computational investigation of binding of chloroquinone and hydroxychloroquinone against PLPro of SARS-CoV-2

Identification of PfENR inhibitors: A hybrid structure-based approach in conjunction with molecular dynamics simulations

Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches

Identification of the natural compound inhibitors against Plasmodium falciparum plasmepsin-II via common feature based screening and molecular dynamics simulations

In search of the representative pharmacophore hypotheses of the enzymatic proteome of Plasmodium falciparum: a multicomplex-based approach

Modeling two photon absorption cross sections of open-shell systems

Multi-level structure-based pharmacophore modelling of caspase-3-non-peptide complexes: Extracting essential pharmacophore features and its application to virtual screening.

Multicomplex-based pharmacophore modeling in conjunction with multi-target docking and molecular dynamics simulations for the identification of PfDHFR inhibitors

New simple molecular fluorescent probes for rapid and highly selective sensing of hydrazine by aggregate-induced emission

Pharmacophore model prediction, 3D-QSAR and molecular docking studies on vinyl sulfones targeting Nrf2-mediated gene transcription intended for anti-Parkinson drug design.

Pharmacophore modeling, molecular docking and molecular dynamics simulation for screening and identifying anti-dengue phytocompounds

Prioritization of natural compounds against mycobacterium tuberculosis 3-dehydroquinate dehydratase: A combined in-silico and in-vitro study.

Probing the opportunities for designing anthelmintic leads by sub-structural topology-based QSAR modelling.

Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory

Solvation shell structure of cyclooctylpyranone in water solvent and its comparative structure, dynamics and dipole moment in HIV protease

Solvatochromic shift of phenol blue in water from a combined Car-Parrinello molecular dynamics hybrid quantum mechanics-molecular mechanics and ZINDO approach

Spin multiplicity dependence of nonlinear optical properties

The effect of various atomic partial charge schemes to elucidate consensus activity-correlating molecular regions: a test case of diverse QSAR models

Time-dependent density functional theory for nonlinear properties of open-shell systems

Two- and three-photon absorption of organic ionic pyrylium based materials