Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Eric Van Dornshuld"'
Publikováno v:
Molecules, Vol 26, Iss 8, p 2310 (2021)
The correlation consistent Composite Approach for transition metals (ccCA-TM) and density functional theory (DFT) computations have been applied to investigate the fluxional mechanisms of cyclooctatetraene tricarbonyl chromium ((COT)Cr(CO)3) and 1,3,
Externí odkaz:
https://doaj.org/article/0add3e5877884585b15307b547332843
Autor:
Yogini P. Bhavsar-Jog, Eric Van Dornshuld, Tracy A. Brooks, Gregory S. Tschumper, Randy M. Wadkins
Publikováno v:
Molecules, Vol 24, Iss 19, p 3619 (2019)
G-quadruplexes (G4s) and i-motifs (iMs) are tetraplex DNA structures. Sequences capable of forming G4/iMs are abundant near the transcription start sites (TSS) of several genes. G4/iMs affect gene expression in vitro. Depending on the gene, the prese
Externí odkaz:
https://doaj.org/article/7cbe968520624f1a929a99e258c8c6b2
Publikováno v:
The Journal of chemical physics. 155(11)
This work addresses the pathological behavior of the energetics of dimethyl sulfoxide and related sulfur-containing compounds by providing the computational benchmark energetics of R2E2 species, where R = H/CH3 and E = O/S, with bent and pyramidal ge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e67b793f0d03735f2bdc736de265972b
https://pubmed.ncbi.nlm.nih.gov/34551533
https://pubmed.ncbi.nlm.nih.gov/34551533
Publikováno v:
The Journal of Physical Chemistry A. 118:3376-3385
This work provides the first characterization of five stationary points of the homogeneous thioformaldehyde dimer, (CH2S)2, and seven stationary points of the heterogeneous formaldehyde/thioformaldehyde dimer, CH2O/CH2S, with correlated ab initio ele
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6c4446777b0e4301502b89cc590fefc7
https://doi.org/10.1021/jp502588h
https://doi.org/10.1021/jp502588h
Autor:
Randy M. Wadkins, Tracy A. Brooks, Eric Van Dornshuld, Gregory S. Tschumper, Yogini P. Bhavsar-Jog
Publikováno v:
Biochemistry
DNA sequences with the potential to form secondary structures such as i-motifs (iMs) and G-quadruplexes (G4s) are abundant in the promoters of several oncogenes and, in some instances, are known to regulate gene expression. Recently, iM-forming DNA s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec24d0013b95e96bf9314980f4c563cb
https://doi.org/10.1021/bi401523b
https://doi.org/10.1021/bi401523b
Publikováno v:
Journal of Computational Chemistry. 35:479-487
This work characterizes eight stationary points of the P2 dimer and six stationary points of the PCCP dimer, including a newly identified minimum on both potential energy surfaces. Full geometry optimizations and corresponding harmonic vibrational fr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::331e8bd2db7e6ee04bf9eabb8b0b836f
https://doi.org/10.1002/jcc.23522
https://doi.org/10.1002/jcc.23522
Publikováno v:
Journal of chemical theory and computation. 12(4)
This article details the re-examination of low-lying stationary points on the potential energy surfaces (PESs) of two challenging noncovalent homogeneous dimers, (P2)2 and (PCCP)2. The work was motivated by the rather large differences between MP2 an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08e686979992601892e9cec2f908a7ae
https://pubmed.ncbi.nlm.nih.gov/26999433
https://pubmed.ncbi.nlm.nih.gov/26999433
Publikováno v:
The journal of physical chemistry. B. 118(29)
Four unique gas phase mechanisms for peptide bond formation between two glycine molecules have been mapped out with quantum mechanical electronic structure methods. Both concerted and stepwise mechanisms, each leading to a cis and trans glycylglycine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c11c1dbdf9b0cc9f1b88231663e590f7
https://pubmed.ncbi.nlm.nih.gov/24992687
https://pubmed.ncbi.nlm.nih.gov/24992687
Autor:
Eric Van Dornshuld, Vijay Reddy Jupally, Rajesh Kota, Amala Dass, De-en Jiang, Daniell L. Mattern, Gregory S. Tschumper
Publikováno v:
Journal of the American Chemical Society. 133(50)
A systematic study of cross-linking chemistry of the Au(25)(SR)(18) nanomolecule by dithiols of varying chain length, HS-(CH(2))(n)-SH where n = 2, 3, 4, 5, and 6, is presented here. Monothiolated Au(25) has six [RSAuSRAuSR] staple motifs on its surf
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::124b8499472461f23885c39bba617f35
https://pubmed.ncbi.nlm.nih.gov/22107333
https://pubmed.ncbi.nlm.nih.gov/22107333