Zobrazeno 1 - 10
of 437
pro vyhledávání: '"Crambin"'
Autor:
Julian C.-H. Chen, Miroslaw Gilski, Changsoo Chang, Dominika Borek, Gerd Rosenbaum, Alex Lavens, Zbyszek Otwinowski, Maciej Kubicki, Zbigniew Dauter, Mariusz Jaskolski, Andrzej Joachimiak
Publikováno v:
IUCrJ, Vol 11, Iss 5, Pp 649-663 (2024)
Ultrahigh-resolution structures provide unprecedented details about protein dynamics, hydrogen bonding and solvent networks. The reported 0.70 Å, room-temperature crystal structure of crambin is the highest-resolution ambient-temperature structure o
Externí odkaz:
https://doaj.org/article/e26b3d5c70764b7eac47872354be1d15
Akademický článek
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Autor:
Woods, Kristina1 knwoods@cmu.edu
Publikováno v:
BMC Biophysics. 2014, Vol. 7 Issue 1, preceding p1-30. 30p.
Publikováno v:
Acta Crystallographica: Section F (Wiley-Blackwell). Apr2011, Vol. 67 Issue 4, p424-428. 5p.
Autor:
Nakata, Hiroya, Fedorov, Dmitri G.
Publikováno v:
Journal of Computational Chemistry; Sep2018, Vol. 39 Issue 25, p2039-2050, 12p
Autor:
Leonard P. Heinz, Helmut Grubmüller
Publikováno v:
Biophysical Journal
The folding stability of a protein is governed by the free-energy difference between its folded and unfolded states, which results from a delicate balance of much larger but almost compensating enthalpic and entropic contributions. The balance can th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b897ac7af42f7df22ef2a207e8dc4c47
https://doi.org/10.1016/j.bpj.2021.05.019
https://doi.org/10.1016/j.bpj.2021.05.019
Autor:
Sebastian Spicher, Stefan Grimme
Publikováno v:
Journal of Chemical Theory and Computation. 17:1701-1714
The calculation of harmonic vibrational frequencies (HVF) to interpret infrared (IR) spectra and to convert molecular energies to free energies is one of the essential steps in computational chemistry. A prerequisite for accurate thermostatistics so
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f08a693a72bbb5fa16914930567e10bb
https://doi.org/10.1021/acs.jctc.0c01306
https://doi.org/10.1021/acs.jctc.0c01306
Akademický článek
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Autor:
Dmitri G. Fedorov
Publikováno v:
The Journal of Physical Chemistry A. 124:10346-10358
High-order charge transfer is incorporated into the fragment molecular orbital (FMO) method using a charge transfer state with fractional charges. This state is used for a partition analysis of properties based on segments that may be different from
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::871a1019ab509d12ac8f50b36cebfa61
https://doi.org/10.1021/acs.jpca.0c08204
https://doi.org/10.1021/acs.jpca.0c08204
Publikováno v:
Journal of chemical information and modeling. 61(9)
The electrostatic potential (ESP) is a powerful property for understanding and predicting electrostatic charge distributions that drive interactions between molecules. In this study, we compare various charge partitioning schemes including fitted cha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab41fd5ed7412fc1983cb8760d730f33
https://pubmed.ncbi.nlm.nih.gov/34490776
https://pubmed.ncbi.nlm.nih.gov/34490776