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Filename: drivers/Session_files_driver.php
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File: /var/www/html/index.php
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Function: require_once
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Message: session_start(): Failed to read session data: user (path: /var/lib/php/sessions)
Filename: Session/Session.php
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File: /var/www/html/index.php
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Function: require_once
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Message: file_get_contents(https://...@gmail.com&api_key=61f08fa0b96a73de8c900d749fcb997acc09): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests
Filename: helpers/my_audit_helper.php
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File: /var/www/html/application/helpers/my_audit_helper.php
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Function: file_get_contents
File: /var/www/html/application/helpers/my_audit_helper.php
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Function: simplexml_load_file_from_url
File: /var/www/html/application/helpers/my_audit_helper.php
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Function: getPubMedXML
File: /var/www/html/application/controllers/Detail.php
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Function: pubMedSearch_Global
File: /var/www/html/application/controllers/Detail.php
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Function: pubMedGetRelatedKeyword
File: /var/www/html/index.php
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Function: require_once
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Message: Attempt to read property "Count" on bool
Filename: helpers/my_audit_helper.php
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File: /var/www/html/application/helpers/my_audit_helper.php
Line: 3100
Function: _error_handler
File: /var/www/html/application/controllers/Detail.php
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Function: pubMedSearch_Global
File: /var/www/html/application/controllers/Detail.php
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Function: pubMedGetRelatedKeyword
File: /var/www/html/index.php
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Function: require_once
Two disaccharides, methyl β-d-galactopyranosyl-(1→4)-α-d-glucopyranoside () and methyl β-d-galactopyranosyl-(1→4)-3-deoxy-α-d--hexopyranoside (), were prepared with selective C-enrichment to allow measurement of six trans--glycosidic -couplings (, , and ) in each compound. Density functional theory (DFT) was used to parameterize Karplus-like equations that relate these -couplings to either or . analysis was applied to both linkages to determine mean values of and in each disaccharide and their associated circular standard deviations (CSDs). Results show that deoxygenation at C3 of has little effect on both the mean values and librational motions of the linkage torsion angles. This finding implies that, if inter-residue hydrogen bonding between O3H and O5' of is present in aqueous solution and persistent, it plays little if any role in dictating preferred linkage conformation. Hydrogen bonding may lower the energy of the preferred linkage geometry but does not determine it to any appreciable extent. Aqueous 1-μs MD simulation supports this conclusion and also indicates greater conformational flexibility in deoxydisaccharide in terms of sampling several, conformationally distinct, higher-energy conformers in solution. The populations of these latter conformers are low (3-14%) and could not be validated by analysis. If the MD model is correct, however, C3 deoxygenation does enable conformational sampling over a wider range of / values, but linkage conformation in the predominant conformer is essentially identical in both and .
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Source |
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http://dx.doi.org/10.1021/acs.jpcb.3c07448 | DOI Listing |
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