Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Keyarash Sadeghian"'
We present theoretical investigations on the nature and persistence of the strong central hydrogen bond of a tetraamido/diamino quaternized macrocycle. Our theoretical study of the NMR properties of the central hydrogen bond proved difficult to recon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a69e6e06dff9456697efbc3c00eb8c9f
Autor:
C. David Sherrill, Henry F. Schaefer, Christian Ochsenfeld, Kevin B. Moore, Keyarash Sadeghian
Publikováno v:
Journal of chemical theory and computation. 13(11)
Distinguishing the functionality of C–H···O hydrogen bonds (HBs) remains challenging, because their properties are difficult to quantify reliably. Herein, we present a study of the model methane–formaldehyde complex (MFC). Six stationary point
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::afa4bd50f8f8ffaf9aea54471bded079
https://pubmed.ncbi.nlm.nih.gov/29039941
https://pubmed.ncbi.nlm.nih.gov/29039941
Autor:
Keyarash Sadeghian, Malte Winnacker, Dimitrios Stathis, Ralf Strasser, Sabine Schneider, Christian Ochsenfeld, Thomas Carell, Denis Flaig, Iris D. Blank
Publikováno v:
Angewandte Chemie. 126:10208-10212
Living organisms protect the genome against external influences by recognizing and repairing damaged DNA. A common source of gene mutation is the oxidized guanine, which undergoes base excision repair through cleavage of the glycosidic bond between t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::171b8653a448ea27d4ea9e7ab346e424
https://doi.org/10.1002/ange.201403334
https://doi.org/10.1002/ange.201403334
Publikováno v:
Journal of chemical theory and computation. 12(10)
A theoretical study on the NMR shifts of the hydrogen bond network around the chromophore, para-coumaric acid (pCA), of photoactive yellow protein (PYP) is presented. Previous discrepancies between theoretical and experimental studies are resolved by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f4dd0a885c4510dae0a61bd8e60ab3a5
https://pubmed.ncbi.nlm.nih.gov/27627617
https://pubmed.ncbi.nlm.nih.gov/27627617
Publikováno v:
Zeitschrift für Naturforschung B. 63:47-54
The present work investigates the possibility of using 2'-oxoethyl flavin (2) as a starting material for the construction of more complicated flavin-based molecules. 2'-Oxoethyl flavin (2), prepared by oxidative degradation of commercially available
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9cd4b15116590cdc85d520b7770662da
https://doi.org/10.1515/znb-2008-0107
https://doi.org/10.1515/znb-2008-0107
Publikováno v:
Journal of the American Chemical Society. 137(31)
Human DNA glycosylase, hOGG1, is known to perform DNA repair by cleaving oxidized guanine (8OG) from the DNA. Despite numerous experimental and theoretical investigations, the underlying selective molecular mechanism has remained a mystery. Here we p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5463c7a1b1014bafae3711f3ba1bca8a
https://pubmed.ncbi.nlm.nih.gov/26226322
https://pubmed.ncbi.nlm.nih.gov/26226322
Publikováno v:
Scientific Reports
The ubiquitous occurrence of DNA damages renders its repair machinery a crucial requirement for the genomic stability and the survival of living organisms. Deficiencies in DNA repair can lead to carcinogenesis, Alzheimer, or Diabetes II, where increa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8cf283a4ef9f9774d132f384d05aea19
https://pubmed.ncbi.nlm.nih.gov/26013033
https://pubmed.ncbi.nlm.nih.gov/26013033
Publikováno v:
The journal of physical chemistry. B. 118(46)
Classical force-field parameters of the metal site of metalloproteins usually comprise only the partial charges of the involved atoms, as well as the bond-stretching and bending parameters of the metal-ligand interactions. Although for certain metal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da41bee254b03f842e8cc9fd122b46dd
https://pubmed.ncbi.nlm.nih.gov/25410708
https://pubmed.ncbi.nlm.nih.gov/25410708
Autor:
Barbara Steigenberger, Thomas Carell, Toni Pfaffeneder, Keyarash Sadeghian, Jessica Steinbacher, Gengo Kashiwazaki, Benjamin Hackner, Christian Ochsenfeld, Arne S. Schröder, Georg Höfner, Stefan Schiesser, Klaus T. Wanner
Publikováno v:
Journal of the American Chemical Society. 135(39)
Three new cytosine derived DNA modifications, 5-hydroxymethyl-2'-deoxycytidine (hmdC), 5-formyl-2'-deoxycytidine (fdC) and 5-carboxy-2'-deoxycytidine (cadC) were recently discovered in mammalian DNA, particularly in stem cell DNA. Their function is c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14afbb5d292472b2d7e081c3c23f8952
https://pubmed.ncbi.nlm.nih.gov/23980549
https://pubmed.ncbi.nlm.nih.gov/23980549
Publikováno v:
Physical Review B. 86
We present an accurate first-principles method for calculating the energy of physisorption, based on a fully periodic local M\o{}ller-Plesset second order perturbation theory (LMP2) treatment. The LMP2 inter-surface-adsorbate interaction energy is sc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bdf2408060522406d03a927cd4a2f3e0
https://doi.org/10.1103/physrevb.86.045412
https://doi.org/10.1103/physrevb.86.045412