Concepedia

Quantum Mechanical Docking

Quantum Mechanical Docking is a computational docking method that employs quantum mechanical principles to model electronic structure and non-classical interactions in the precise prediction of protein-ligand binding poses and affinities.

238

Publications

10.3K

Citations

967

Authors

387

Institutions

Publications per year

2017–2026

165

Parents

Publications

238

Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock

Zsolt Bikádi, Eszter Hazai · Journal of Cheminformatics · 2009 · 654 citations · Full text

, , +17

DFT studies on vibrational and electronic spectra, HOMO–LUMO, MEP, HOMA, NBO and molecular docking analysis of benzyl-3-N-(2,4,5-trimethoxyphenylmethylene)hydrazinecarbodithioate

Mohammad Abdul Mumit, Tarun Kumar Pal, Md. Ashraful Alam et al. · Journal of Molecular Structure · 2020 · 455 citations · Full text

, , +15

Importance of accurate charges in molecular docking: Quantum mechanical/molecular mechanical (QM/MM) approach

Art E. Cho, Vı́ctor Guallar, B. J. Berne et al. · Journal of Computational Chemistry · 2005 · 410 citations

, , +17

Molden 2.0: quantum chemistry meets proteins

Gijs Schaftenaar, Elias Vlieg, Gert Vriend · Journal of Computer-Aided Molecular Design · 2017 · 157 citations · Full text

, , +17

Experimental and DFT studies on the molecular structure, spectroscopic properties, and molecular docking of 4-phenylpiperazine-1-ium dihydrogen phosphate

Olfa Noureddine, Sofian Gatfaoui, Silvia Antonia Brandán et al. · Journal of Molecular Structure · 2020 · 140 citations

, , +11

1–5 of 238

Authors

967

  1. SM
    S. Muthu

    Sri Venkateswara University, India

    23 publications · 901 citations

    17

    h-index

  2. SJ
    Saleem Javed

    Dayalbagh Educational Institute, India

    14 publications · 534 citations

    14

    h-index

  3. NS
    Nazia Siddiqui

    Dayalbagh Educational Institute, India

    12 publications · 491 citations

    12

    h-index

  4. AF
    Aysha Fatima

    Jiwaji University, India

    10 publications · 417 citations

    10

    h-index

  5. IV
    Indresh Verma

    Indian Institute of Technology Kanpur, India

    10 publications · 429 citations

    10

    h-index

1–5 of 967

Institutions

387

  1. Dayalbagh Educational Institute

    Agra, India

    12 h-index

    14 publications

    590 citations

  2. Jiwaji University

    Gwalior, India

    11 h-index

    17 publications

    684 citations

  3. Indian Institute of Technology Kanpur

    Kanpur, India

    10 h-index

    10 publications

    429 citations

  4. University of Antwerp

    Antwerp, Belgium

    10 h-index

    10 publications

    354 citations

  5. T.K.M. College of Arts and Science

    Kollam, India

    9 h-index

    13 publications

    356 citations

  6. Fatima Mata National College

    Kollam, India

    9 h-index

    15 publications

    620 citations

  7. Bharathiar University

    Coimbatore, India

    9 h-index

    14 publications

    660 citations

  8. King Saud University

    Riyadh, Saudi Arabia

    9 h-index

    14 publications

    505 citations

1–8 of 387

Venues

  1. Journal of Molecular Structure

    81 publications · 3.3K citations

    34

    h-index

  2. Journal of Molecular Liquids

    13 publications · 514 citations

    12

    h-index

  3. 11

    h-index

  4. Journal of Chemical Information and Modeling

    JCIM · 9 publications · 371 citations

    9

    h-index

  5. Journal of Molecular Modeling

    6 publications · 109 citations

    6

    h-index

1–5