Zobrazeno 1 - 10
of 256
pro vyhledávání: '"Juan Bertrán"'
Publikováno v:
Journal of the American Chemical Society. 137:12024-12034
In this paper we present a study of the peptide bond formation reaction catalyzed by ribosome. Different mechanistic proposals have been explored by means of Free Energy Perturbation methods within hybrid QM/MM potentials, where the chemical system h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8805b557d57b6b77f397a31926a7a7de
https://doi.org/10.1021/jacs.5b05916
https://doi.org/10.1021/jacs.5b05916
Publikováno v:
Repositori Universitat Jaume I
Universitat Jaume I
Universitat Jaume I
Published as part of the special collection of articles derived from the 10th Congress on Electronic Structure: Principles and Applications (ESPA-2016). The catalytic activity of some classes of natural RNA, named as ribozymes, has been discovered ju
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6a90c2608ca1b094e9be9c697406671b
Publikováno v:
Journal of Computational Chemistry. 33:1948-1959
We are presenting a theoretical study of the hydrolysis of a β-lactam antibiotic in gas phase and in aqueous solution by means of hybrid quantum mechanics/molecular mechanics potentials. After exploring the potential energy surfaces at semiempirical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b81aaf9216f25f027a3eb381731272f4
https://doi.org/10.1002/jcc.23030
https://doi.org/10.1002/jcc.23030
Publikováno v:
Theoretical Chemistry Accounts. 128:619-626
The effect of the activation of the nucleobase (leaving group) or the activation of the water molecule (nucleophile) by a general acid or a general base on the hydrolysis of the N-glycosydic bond of 2′-deoxyguanosine has been analyzed by means of d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b6c7d247565cf1e2d9a8089bda2a13d
https://doi.org/10.1007/s00214-010-0826-3
https://doi.org/10.1007/s00214-010-0826-3
Publikováno v:
Journal of Computational Chemistry. 30:1771-1784
Ramachandran maps of neutral and ionized HCO-Gly-NH2 and HCO-Ala-NH2 peptide models have been built at the B3LYP/6-31++G(d,p) level of calculation. Direct optimizations using B3LYP and the recently developed MPWB1K functional have also been carried o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39afc51a82c110065c5435cf601c149b
https://doi.org/10.1002/jcc.21178
https://doi.org/10.1002/jcc.21178
Publikováno v:
The Journal of Physical Chemistry B. 113:7816-7824
The reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase is analyzed by means of hybrid QM/MM simulations. A recently developed semiempirical Hamiltonian, AM1/d-PhoT, which takes into account the d orbitals on the phosphorus a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0bf300aae8c48e25801c13f1cbb578cd
https://doi.org/10.1021/jp901444g
https://doi.org/10.1021/jp901444g
Autor:
Luis Rodríguez-Santiago, Xavier Solans-Monfort, Marc Noguera, Mariona Sodupe, Antoni Oliva, Juan Bertrán, R. Rios-Font
Publikováno v:
Theoretical Chemistry Accounts. 123:105-111
The influence of π-stacking interactions between guanine (G) and the side chain of tyrosine (Tyr) on the N7 and O6 proton affinities of guanine and on the capability of these sites to act as hydrogen bond acceptors is analyzed at the B3LYP-D, M05-2X
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::974412c51ec95f838c2f2cc53a2b568d
https://doi.org/10.1007/s00214-009-0542-z
https://doi.org/10.1007/s00214-009-0542-z
Publikováno v:
Chemistry - A European Journal. 14:596-602
The Diels–Alder reaction is one of the most important and versatile transformations available to organic chemists for the construction of complex natural products, therapeutics agents, and synthetic materials. Given the lack of efficient enzymes ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e875452668794bb7622cd5e976fb7710
https://doi.org/10.1002/chem.200700290
https://doi.org/10.1002/chem.200700290
Publikováno v:
Chemical Physics Letters. 451:276-281
Based on MPWB1K/6-31++G(d,p) calculations, we have performed a charge and spin density analysis for the most representative structures of Hisδ(+) and Hise(+) radical cations. This analysis shows that depending on the site where ionisation takes plac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7664d2a326786888c18c99ed4e8821f6
https://doi.org/10.1016/j.cplett.2007.11.098
https://doi.org/10.1016/j.cplett.2007.11.098
Publikováno v:
Journal of Chemical Theory and Computation. 3:2210-2220
The conformational properties of ionized amino acids (Gly, Ala, Ser, Cys, Asp, Gln, Phe, Tyr, and His) have been theoretically analyzed using the hybrid B3LYP and the hybrid-meta MPWB1K functionals as well as with the post-Hartree Fock CCSD(T) level
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::75ef9b482d4b7ee4a5acb32f07e16e40
https://doi.org/10.1021/ct700055p
https://doi.org/10.1021/ct700055p