Zobrazeno 1 - 10
of 74
pro vyhledávání: '"Macromolecular binding"'
Publikováno v:
The Journal of Chemical Physics. 155:164902
Recent experiments have suggested that enzymes and other small molecules chemotax toward their substrates. However, the physical forces driving this chemotaxis are currently debated. In this work, we consider a simple thermodynamic theory for molecul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::edbecfd7011959ea6ba1e815ca56f81a
https://doi.org/10.1063/5.0061376
https://doi.org/10.1063/5.0061376
Publikováno v:
Journal of Computational Chemistry. 38:584-593
Long-range electrostatic forces play an important role in molecular biology, particularly in macromolecular interactions. However, calculating the electrostatic forces for irregularly shaped molecules immersed in water is a difficult task. Here, we r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2637cd8f7e221c7d0f27b58337a9861
https://doi.org/10.1002/jcc.24715
https://doi.org/10.1002/jcc.24715
Publikováno v:
ProteinsREFERENCES. 88(8)
Computational structural prediction of macromolecular interactions is a fundamental tool toward the global understanding of cellular processes. The Critical Assessment of PRediction of Interactions (CAPRI) community-wide experiment provides excellent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0930ffad81891f451deab4d353edce8e
https://pubmed.ncbi.nlm.nih.gov/31746034
https://pubmed.ncbi.nlm.nih.gov/31746034
Binding of macromolecules to surfaces, or to surface-attached binding partners, is usually described by the classical Langmuir model, which does not include interaction between incoming and adsorbed molecules or between adsorbed molecules.The present
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0feeb22e4d341d8ea185d3a35927788d
https://doi.org/10.1101/380337
https://doi.org/10.1101/380337
Publikováno v:
RSC Advances. 5:72621-72637
This review highlights advances in biochemical and medical applications of cage metal complexes (clathrochelates) and related polyhedral compounds as rigid scaffolds for macromolecular binding (topological drugs), in radiation therapy and diagnostics
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1991340f25613f4d6db21441f77173d9
https://doi.org/10.1039/c5ra10949c
https://doi.org/10.1039/c5ra10949c
Publikováno v:
Journal of Chemical Information and Modeling. 50:890-905
Accurate calculation of important thermodynamic properties, such as macromolecular binding free energies, is one of the principal goals of molecular dynamics simulations. However, single long simulation frequently produces incorrectly converged quant
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a034c7a9fdd6aa7c797670b2d2ca97d
https://doi.org/10.1021/ci100007w
https://doi.org/10.1021/ci100007w
Autor:
Junji Iwahara
Publikováno v:
Seibutsu Butsuri. 48:018-022
Previous kinetic investigations have suggested that the process of the specific complex formation goes through intermediate states called target searches or encounter complexes, and the presence of such intermediates greatly accelerates the overall p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d1062e40c980676247f738a2a2067e2b
https://doi.org/10.2142/biophys.48.018
https://doi.org/10.2142/biophys.48.018
Publikováno v:
ChemInform. 46
This review highlights advances in biochemical and medical applications of cage metal complexes (clathrochelates) and related polyhedral compounds as rigid scaffolds for macromolecular binding (topological drugs), in radiation therapy and diagnostics
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7cdd6a46ac8aa31b8ff4c034cfc18171
https://doi.org/10.1002/chin.201543274
https://doi.org/10.1002/chin.201543274
Publikováno v:
Protein Science. 13:884-892
We present a method for prediction of functional sites in a set of aligned protein sequences. The method selects sites which are both well conserved and clustered together in space, as inferred from the 3D structures of proteins included in the align
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d174098b834f90408600c7d1165d411
https://doi.org/10.1110/ps.03465504
https://doi.org/10.1110/ps.03465504
Autor:
Kim A. Sharp, Hengbin Luo
Publikováno v:
Proceedings of the National Academy of Sciences. 99:10399-10404
The standard framework for calculating the absolute binding free energy of a macromolecular association reaction A + B → AB with an association constant K AB is to equate chemical potentials of the species on the left- and right-hand sides of this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e7dd3e9abfe33be264b27d62290553a6
https://doi.org/10.1073/pnas.162365999
https://doi.org/10.1073/pnas.162365999