Personal information

Other IDs

Scopus Author ID: 56363650800
ResearcherID: I-5341-2017

Biography

Associate Professor, School of Applied Material Sciences, Central University of Gujarat, Sector-30, gandhinagar

Activities

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Employment (2)

University of Tromso: Tromso, Tromos, NO

(The center for theoretical and computational Chemistry)
Employment
Source: Self-asserted source
Prakash Jha

Royal Institute of Technology School of Biotechnology: Stockholm, SE

(Theoretical Chemistry)
Employment
Source: Self-asserted source
Prakash Jha

Education and qualifications (3)

Indian Institute of Science: Bangalore, KA, IN

Education
Source: Self-asserted source
Prakash Jha

Indian Institute of Science: Bangalore, KA, IN

Education
Source: Self-asserted source
Prakash Jha

Indian Institute of Science: Bangalore, KA, IN

Education
Source: Self-asserted source
Prakash Jha

Works (50 of 68)

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Page 1 of 2

Integrated Computational Analysis of C-2 Substituted Pyrazolopyrimidine and Amide Isosteres ALLINI: 3D-QSAR, Molecular Docking, and ADMET Studies

Current HIV Research
2025-02-12 | Journal article
DOI: 10.2174/011570162X360219250206082406
Contributors: Aakanksha Kunwar; Gondaliya Krishna N.; Vijay M. Khedkar; Prakash C. Jha
Source: check_circle
Crossref

Development of Promising CDK5 Inhibitors Using Structure‐Based Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Approach

ChemistrySelect
2024-11 | Journal article
DOI: 10.1002/slct.202404073
Contributors: Amar Ghosh; Suruchi Bhambri; Priyanka Solanki; Prakash C. Jha; Anu Manhas
Source: check_circle
Crossref

Identification of natural products against enoyl-acyl-carrier-protein reductase in malaria via combined pharmacophore modeling, molecular docking and simulations studies

Journal of Biomolecular Structure and Dynamics
2023-03-24 | Journal article
DOI: 10.1080/07391102.2022.2027819
Contributors: Anu Manhas; Amar Ghosh; Yogesh Verma; Tanay Das; Prakash C. Jha
Source: check_circle
Crossref

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

Journal of Biomolecular Structure and Dynamics
2022-05-03 | Journal article
DOI: 10.1080/07391102.2020.1844804
Contributors: Dhaval Patel; Mohd Athar; P. C Jha
Source: check_circle
Crossref

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

Journal of Biomolecular Structure and Dynamics
2022-05-03 | Journal article
DOI: 10.1080/07391102.2020.1846624
Contributors: Abhilasha Sharma; Jaykant Vora; Dhaval Patel; Sonam Sinha; Prakash C. Jha; Neeta Shrivastava
Source: check_circle
Crossref

Computational studies to identify the common type‐I and type‐II inhibitors against the CDK8 enzyme

Journal of Cellular Biochemistry
2022-03 | Journal article
DOI: 10.1002/jcb.30209
Contributors: Amar Ghosh; Anu Manhas; Prakash C. Jha
Source: check_circle
Crossref

Benzothiazole‐based chemosensor: a quick dip into its anion sensing mechanism

Journal of Physical Organic Chemistry
2022-01 | Journal article
DOI: 10.1002/poc.4283
Contributors: Siddhi Kediya; Anu Manhas; Prakash C. Jha
Source: check_circle
Crossref

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

Journal of Biomolecular Structure and Dynamics
2022-01-02 | Journal article
DOI: 10.1080/07391102.2020.1806110
Contributors: Anu Manhas; Sujeet Kumar; Prakash C. Jha
Source: check_circle
Crossref

Green and highly efficient MCR strategy for the synthesis of pyrimidine analogs in water via C–C and C–N bond formation and docking studies

Research on Chemical Intermediates
2021-11-08 | Journal article
DOI: 10.1007/s11164-021-04529-0
Contributors: Ayushi Sethiya; Jay Soni; Anu Manhas; Prakash Chandra Jha; Shikha Agarwal
Source: check_circle
Crossref

Structural Differences In 3C-like protease (Mpro) From SARS-CoV and SARS-CoV-2: Molecular Insights For Drug Repurposing Against COVID-19 Revealed by Molecular Dynamics Simulations

2021-08-11 | Other
DOI: 10.1101/2021.08.11.455903
Contributors: Meet Parmar; Ritik Thumar; Bhumi Patel; Mohd Athar; Prakash C. Jha; Dhaval Patel
Source: check_circle
Crossref

A theoretical study describing the sensing mechanism of the novel triarylborane substituted naphthalimide molecule

Journal of Molecular Structure
2021-03 | Journal article
DOI: 10.1016/j.molstruc.2020.129443
Contributors: Siddhi Kediya; Anu Manhas; Mohsin Y. Lone; Prakash C. Jha
Source: check_circle
Crossref

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

The Analyst
2020 | Journal article
DOI: 10.1039/D0AN00601G
Contributors: B. B. Pavankumar; Prabodh Ranjan; Prakash C. Jha; Akella Sivaramakrishna
Source: check_circle
Crossref

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

Journal of Biomolecular Structure and Dynamics
2020-06-12 | Journal article
DOI: 10.1080/07391102.2019.1644197
Contributors: Anu Manhas; Saikat Dubey; Prakash C. Jha
Source: check_circle
Crossref

DFT/TD‐DFT Based Study to Decipher the Proton Transfer Process in Anion Sensing Mechanism of NTS Molecule

ChemistrySelect
2020-05-14 | Journal article
DOI: 10.1002/slct.202000550
Contributors: Siddhi Kediya; Anu Manhas; Prakash C. Jha
Source: check_circle
Crossref

Exploring Ruthenium-based organometallic inhibitors against Plasmodium Calcium Dependent Kinase 2 (PfCDPK2): a combined ensemble docking, QM paramterization and molecular dynamics study

2020-04-01 | Preprint
DOI: 10.1101/2020.03.31.017541
Contributors: Dhaval Patel; Mohd Athar; Prakash C. Jha
Source: check_circle
Crossref

Studies on stability and structural aspects of hydrazide-based hypercoordinate silicon(IV) complexes

Journal of Coordination Chemistry
2020-03-18 | Journal article
DOI: 10.1080/00958972.2020.1753714
Contributors: Pothini Suman; Mohsin Y. Lone; Sannapaneni Janardan; Prakash C. Jha; Akella Sivaramakrishna; Hadley S. Clayton
Source: check_circle
Crossref

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

Journal of Biomolecular Structure and Dynamics
2019-11-02 | Journal article
DOI: 10.1080/07391102.2018.1540362
Contributors: Anu Manhas; Mohsin Y. Lone; Prakash C. Jha
Source: check_circle
Crossref

DFT study of guest-responsive cooperative effects: Inclusion complexation of alcohols with calix[4]pyrrole

Monatshefte für Chemie - Chemical Monthly
2019-07-19 | Journal article
DOI: 10.1007/s00706-019-02436-0
Contributors: Mohd Athar; Prakash C. Jha
Source: check_circle
Crossref

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

Molecular Diversity
2019-05-12 | Journal article
DOI: 10.1007/s11030-018-9885-5
Contributors: Anu Manhas; Mohsin Y. Lone; Prakash C. Jha
Source: check_circle
Crossref

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

Journal of Biomolecular Structure and Dynamics
2019-05-06 | Journal article
DOI: 10.1080/07391102.2019.1615002
Contributors: Jaykant Vora; Shivani Patel; Mohd Athar; Sonam Sinha; Mahesh T. Chhabria; Prakash C. Jha; Neeta Shrivastava
Source: check_circle
Crossref

Sensing of Ce(iii) using di-naphthoylated oxacalix[4]arene via realistic simulations and experimental studies

New Journal of Chemistry
2018 | Journal article
DOI: 10.1039/C7NJ02828H
Contributors: Manthan Panchal; Anita Kongor; Mohd Athar; Viren Mehta; P. C. Jha; V. K. Jain
Source: check_circle
Crossref

Conformational equilibrium study of calix[4]tetrolarenes using Density Functional Theory (DFT) and Molecular Dynamics simulations

Supramolecular Chemistry
2018-12-02 | Journal article
DOI: 10.1080/10610278.2018.1517876
Contributors: Mohd Athar; Soubhik Das; Prakash C. Jha; Anand M. Jha
Source: check_circle
Crossref

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

Journal of Cellular Biochemistry
2018-10 | Journal article
DOI: 10.1002/jcb.27075
Contributors: Anu Manhas; Anjali Patel; Mohsin Y. Lone; Prafulla K. Jha; Prakash C. Jha
Source: check_circle
Crossref

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

Molecular Diversity
2018-08-02 | Journal article
DOI: 10.1007/s11030-018-9825-4
Contributors: Prabodh Ranjan; Mohd Athar; Prakash Chandra Jha; Kari Vijaya Krishna
Source: check_circle
Crossref

Appraisal of 1‐Butylimidazole‐Derived Ionic Liquids as Anthelmintic Agents: An Experimental and In Silico Approach

ChemistrySelect
2018-07-13 | Journal article
DOI: 10.1002/slct.201800402
Contributors: Prabodh Ranjan; Mohd Athar; Hilal Rather; Kari Vijayakrishna; Rajesh Vasita; Prakash C. Jha
Source: check_circle
Crossref

Designing of calixarene based drug carrier for dasatinib, lapatinib and nilotinib using multilevel molecular docking and dynamics simulations

Journal of Inclusion Phenomena and Macrocyclic Chemistry
2018-02-14 | Journal article
DOI: 10.1007/s10847-017-0773-x
Contributors: Mohd Athar; Mohsin Y. Lone; Prakash C. Jha
Source: check_circle
Crossref

A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory

Catal. Sci. Technol.
2017 | Journal article
DOI: 10.1039/c6cy02426b
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 4)‎

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

Physical Chemistry Chemical Physics
2017 | Journal article
DOI: 10.1039/C7CP02287E
Contributors: Haamid R. Bhat; Prakash C. Jha
Source: check_circle
Crossref

A turn-off fluorescence sensor for insensitive munition using anthraquinone-appended oxacalix[4]arene and its computational studies

New Journal of Chemistry
2017 | Journal article
DOI: 10.1039/C7NJ01111C
Contributors: Viren Mehta; Mohd. Athar; P. C. Jha; Anita Kongor; Manthan Panchal; V. K. Jain
Source: check_circle
Crossref

In Silico Exploration of Vinca Domain Tubulin Inhibitors: A Combination of 3D‐QSAR‐Based Pharmacophore Modeling, Docking and Molecular Dynamics Simulations

ChemistrySelect
2017-11-21 | Journal article
DOI: 10.1002/slct.201701971
Contributors: Mohsin Y. Lone; Mohd Athar; Anu Manhas; Prakash C. Jha; Shruti Bhatt; Anamik Shah
Source: check_circle
Crossref

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

Biochemical and Biophysical Research Communications
2017-09 | Journal article
DOI: 10.1016/j.bbrc.2017.08.020
Contributors: Mohsin Y. Lone; Mohd. Athar; Vivek K. Gupta; Prakash C. Jha
Source: check_circle
Crossref

Intramolecular Charge Transfer: Mechanism Behind Cyanide Anion Sensing of 3,5-Diformyl-borondipyrromethene

ChemistrySelect
2017-03 | Journal article
DOI: 10.1002/slct.201601998
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

$̆palpha$-Cyanostyrenes with Pyrene Scaffold: Unique Emission through Aggregation

ChemistrySelect
2017-02 | Journal article
DOI: 10.1002/slct.201700008
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

Cyanide anion sensing mechanism of 1,3,5,7-tetratolyl aza-BODIPY: Intramolecular charge transfer and partial configuration change

Chemical Physics Letters
2017-02 | Journal article
DOI: 10.1016/j.cplett.2016.12.025
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

Erratum: Corrigendum: Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

Scientific Reports
2016-08 | Journal article
DOI: 10.1038/srep32051
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

First Principles Study of Electronic, Lattice Dynamic, and Thermal Properties of Single Layer Phosphorene

Advanced Materials Research
2016-08 | Journal article
DOI: 10.4028/www.scientific.net/amr.1141.210
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction

Applied Physics Letters
2016-08 | Journal article
DOI: 10.1063/1.4960102
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

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

Chemico-Biological Interactions
2016-07 | Journal article
DOI: 10.1016/j.cbi.2016.06.011
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

Scientific Reports
2016-07 | Journal article
DOI: 10.1038/srep29309
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

Ab initio study of phase stability, lattice dynamics and thermodynamic properties of magnesium chalcogenides

Materials Chemistry and Physics
2016-06 | Journal article
DOI: 10.1016/j.matchemphys.2016.02.066
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

Bridged bis-BODIPYs: their synthesis, structures and properties

Dalton Trans.
2015 | Journal article
DOI: 10.1039/c5dt01925g
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

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

Journal of Biomolecular Structure and Dynamics
2015-11 | Journal article
DOI: 10.1080/07391102.2015.1077343
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

200 Structural insights into the theoretical model ofPlasmodium falciparummulti drug resistance 1 protein (PfMDR1) and its interaction with phytochemicals as efficacious antimalarial drugs: anin silicoandin vitroapproach

Journal of Biomolecular Structure and Dynamics
2015-05 | Journal article
DOI: 10.1080/07391102.2015.1032837
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

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

Journal of Biomolecular Structure and Dynamics
2015-05 | Journal article
DOI: 10.1080/07391102.2015.1044474
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

Quantum Chemical Study of Mixed-Ligand Monometallic Ruthenium(II) Complex of Composition [(bpy)2Ru(H3Imbzim)](ClO4)2$·p$2H2O

Journal of Quantum Chemistry
2014 | Journal article
DOI: 10.1155/2014/149380
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

ChemInform Abstract: Study of Aromaticity in Phosphazenes

ChemInform
2011-08 | Journal article
DOI: 10.1002/chin.201137272
Source: Self-asserted source
Prakash Jha
grade
Preferred source (of 2)‎

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

Journal of Chemical Physics
2010 | Journal article
DOI: 10.1063/1.3436516
EID:

2-s2.0-77953838065
Contributors: Murugan, N.A.; Jha, P.C.; Rinkevicius, Z.; Ruud, K.; Ågren, H.
Source: Self-asserted source
Prakash Jha via Scopus - Elsevier

Modeling two photon absorption cross sections of open-shell systems

Journal of Chemical Physics
2009 | Journal article
DOI: 10.1063/1.3054708
EID:

2-s2.0-58149502292
Contributors: Jha, P.C.; Rinkevicius, Z.; Ågren, H.
Source: Self-asserted source
Prakash Jha via Scopus - Elsevier

Pressure dependence of crystal structure and molecular packing in anthracene

Molecular Physics
2009 | Journal article
DOI: 10.1080/00268970903025683
EID:

2-s2.0-68849130086
Contributors: Arul Murugan, N.; Chandra Jha, P.
Source: Self-asserted source
Prakash Jha via Scopus - Elsevier

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

Physical Chemistry Chemical Physics
2009 | Journal article
DOI: 10.1039/b902816a
EID:

2-s2.0-68849110514
Contributors: Arul Murugan, N.; Chandra Jha, P.; Ågren, H.
Source: Self-asserted source
Prakash Jha via Scopus - Elsevier
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