Zobrazeno 1 - 10
of 983
pro vyhledávání: '"conformational sampling"'
Autor:
Olivier Beyens, Hans De Winter
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-11 (2024)
Abstract Cosolvent molecular dynamics (MD) simulations are molecular dynamics simulations used to identify preferable locations of small organic fragments on a protein target. Most cosolvent molecular dynamics workflows make use of only water-soluble
Externí odkaz:
https://doaj.org/article/7cdf005b3f8f4c859640cf37f7efde90
Autor:
Trang T. Tran, Gail E. Fanucci
Publikováno v:
Viruses, Vol 16, Iss 2, p 236 (2024)
HIV infection remains a global health issue plagued by drug resistance and virological failure. Natural polymorphisms (NPs) contained within several African and Brazilian protease (PR) variants have been shown to induce a conformational landscape of
Externí odkaz:
https://doaj.org/article/8351f3cb9612483c9113051b31592ebc
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 20, Iss , Pp 3884-3898 (2022)
Heparan sulfate (HS) is arguably the most diverse linear biopolymer that is known to modulate hundreds of proteins. Whereas the configurational and conformational diversity of HS is well established in terms of varying sulfation patterns and iduronic
Externí odkaz:
https://doaj.org/article/113bcb8d9ce64cb2b059e35c2ec9c773
Akademický článek
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Publikováno v:
Computational and Structural Biotechnology Journal, Vol 19, Iss , Pp 3817-3828 (2021)
Intrinsically Disordered Proteins and Regions (IDPs/IDRs) are key components of a multitude of biological processes. Conformational malleability enables IDPs/IDRs to perform very specialized functions that cannot be accomplished by globular proteins.
Externí odkaz:
https://doaj.org/article/30613164330e491497aac99f6eade2d8
Publikováno v:
Current Research in Structural Biology, Vol 3, Iss , Pp 187-191 (2021)
Loops are key components of protein structures, involved in many biological functions. Due to their conformational variability, the structural investigation of loops is a difficult topic, requiring a combination of experimental and computational meth
Externí odkaz:
https://doaj.org/article/932f1a15db924ff5848967f4c4cd9785
Publikováno v:
Molecules, Vol 28, Iss 3, p 925 (2023)
Hydration free energies of small molecules are commonly used as benchmarks for solvation models. However, errors in predicting hydration free energies are partially due to the force fields used and not just the solvation model. To address this, we ha
Externí odkaz:
https://doaj.org/article/0d0841f4598a4c3bb53b4d1c0bd7c6a3
Publikováno v:
Pharmaceutics, Vol 15, Iss 1, p 272 (2023)
Chameleonicity (the capacity of a molecule to adapt its conformations to the environment) may help to identify orally bioavailable drugs in the beyond-Rule-of-5 chemical space. Computational methods to predict the chameleonic behaviour of degraders h
Externí odkaz:
https://doaj.org/article/fad4e39e41ee44e4aa8f52ea9c05a533
Autor:
Heo, Lim, Feig, Michael
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America, 2018 Dec . 115(52), 13276-13281.
Externí odkaz:
https://www.jstor.org/stable/26573927
Autor:
A Kwok, IS Camacho, S Winter, M Knight, RM Meade, MW Van der Kamp, A Turner, J O’Hara, JM Mason, AR Jones, VL Arcus, CR Pudney
Publikováno v:
Frontiers in Molecular Biosciences, Vol 8 (2021)
It is now over 30 years since Demchenko and Ladokhin first posited the potential of the tryptophan red edge excitation shift (REES) effect to capture information on protein molecular dynamics. While there have been many key efforts in the intervening
Externí odkaz:
https://doaj.org/article/1439860014ea47359cd6861b3f8b4edf