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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
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
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
Linking options:
https://www.mathnet.ru/eng/rcr4154https://doi.org/10.1070/RCR4610 https://www.mathnet.ru/eng/rcr/v86/i3/p211
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Abstract page: | 129 |
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