{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["14(6)"],"submitter":["Takano Y"],"pubmed_abstract":["We present a brief review of our recent computational studies of hydrogen bonds (H-bonds) in helical secondary structures of proteins, α-helix and 3<sub>10</sub>-helix, using a Negative Fragmentation Approach with density functional theory. We found that the depolarized electronic structures of the carbonyl oxygen of the <i>i</i>th residue and the amide hydrogen of the (<i>i</i> + 4)th residue cause weaker H-bond in an α-helix than in an isolated H-bond. Our calculations showed that the H-bond energies in the 3<sub>10</sub>-helix were also weaker than those of the isolated H-bonds. In the 3<sub>10</sub>-helices, the adjacent N-H group at the (<i>i</i> + 1)th residue was closer to the C=O group of the H-bond pair than the adjacent C=O group in the 3<sub>10</sub>-helices, whereas the adjacen"],"journal":["Biophysical reviews"],"pagination":["1369-1378"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9842822"],"repository":["biostudies-literature"],"pubmed_title":["Quantum chemical studies on hydrogen bonds in helical secondary structures."],"pmcid":["PMC9842822"],"pubmed_authors":["Nakamura H","Takano Y","Kondo HX"],"additional_accession":[]},"is_claimable":false,"name":"Quantum chemical studies on hydrogen bonds in helical secondary structures.","description":"We present a brief review of our recent computational studies of hydrogen bonds (H-bonds) in helical secondary structures of proteins, α-helix and 3<sub>10</sub>-helix, using a Negative Fragmentation Approach with density functional theory. We found that the depolarized electronic structures of the carbonyl oxygen of the <i>i</i>th residue and the amide hydrogen of the (<i>i</i> + 4)th residue cause weaker H-bond in an α-helix than in an isolated H-bond. Our calculations showed that the H-bond energies in the 3<sub>10</sub>-helix were also weaker than those of the isolated H-bonds. In the 3<sub>10</sub>-helices, the adjacent N-H group at the (<i>i</i> + 1)th residue was closer to the C=O group of the H-bond pair than the adjacent C=O group in the 3<sub>10</sub>-helices, whereas the adjacen","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Dec","modification":"2025-04-04T08:28:39.467Z","creation":"2025-02-19T04:00:13.87Z"},"accession":"S-EPMC9842822","cross_references":{"pubmed":["36659988"],"doi":["10.1007/s12551-022-01034-5"]}}