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Russian Chemical Reviews, 2017, Volume 86, Issue 3, Pages 211–230
DOI: https://doi.org/10.1070/RCR4610
(Mi rcr4154)
 

This article is cited in 8 scientific papers (total in 8 papers)

Molecular modelling and free-energy calculations of protein–ligand binding

V. B. Luzhkov

Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow region
English full-text Citations (8)
Abstract: Computational modelling of the structure and thermodynamics of microscopic models provides a valuable tool for research on the molecular mechanisms of biochemical processes and on the reactivity of physiologically active compounds. The review concerns methods of free-energy calculations of equilibrium systems, including various techniques developed to improve the accuracy and efficiency of computations. Calculations of the binding thermodynamics for model protein–ligand complexes are illustrated taking bacteriophage $\mathrm{T}4$ lysozyme and $\beta$-trypsin as model proteins. The role and potential of molecular modelling methods in drug design are discussed.
The bibliography includes 237 references.
Received: 30.10.2015
Russian version:
Uspekhi Khimii, 2017, Volume 86, Issue 3, Pages 211–230
DOI: https://doi.org/10.1070/RCR4610
Bibliographic databases:
Document Type: Article
Language: English
Original paper language: Russian
Citation: V. B. Luzhkov, “Molecular modelling and free-energy calculations of protein–ligand binding”, Usp. Khim., 86:3 (2017), 211–230; Russian Chem. Reviews, 86:3 (2017), 211–230
Citation in format AMSBIB
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  • https://www.mathnet.ru/eng/rcr4154
  • https://doi.org/10.1070/RCR4610
  • https://www.mathnet.ru/eng/rcr/v86/i3/p211
  • This publication is cited in the following 8 articles:
    Citing articles in Google Scholar: Russian citations, English citations
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    Успехи химии Russian Chemical Reviews
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