S. E. Kruchinin, M. V. Fedotova, E. E. Kislinskaya, G. N. Chuev
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引用次数: 0
Abstract
Biomolecular solvation plays a key role in nature. Biological activity and target functions of molecules depend on the features of the process. However, hydration of biomolecules is an intricate problem in both experimental research and computer simulations. The possibilities of the non-empirical 3D-SDFT/3D-RISM approach based on the 3D-distribution of the solvent atomic density to study the features of biomolecule hydration were demonstrated with examples of a number of amino acids (Gly-ZW, L-Ala-ZW, L-Val-ZW, and L-Pro-ZW), two model proteins (bovine pancreatic trypsin inhibitor (BPTI)) and protein tyrosine phosphatase 1B (PTP1B)), and PTP1B complexes with inhibitors. The results showed that using this approach it is possible to simultaneously obtain a detailed and holistic description of the hydration shell structure of biomolecules.
BiophysicsBiochemistry, Genetics and Molecular Biology-Biophysics
CiteScore
1.20
自引率
0.00%
发文量
67
期刊介绍：
Biophysics is a multidisciplinary international peer reviewed journal that covers a wide scope of problems related to the main physical mechanisms of processes taking place at different organization levels in biosystems. It includes structure and dynamics of macromolecules, cells and tissues; the influence of environment; energy transformation and transfer; thermodynamics; biological motility; population dynamics and cell differentiation modeling; biomechanics and tissue rheology; nonlinear phenomena, mathematical and cybernetics modeling of complex systems; and computational biology. The journal publishes short communications devoted and review articles.
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