Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Leonel F. Murga"'
Publikováno v:
PLoS Computational Biology, Vol 5, Iss 1, p e1000266 (2009)
A new monotonicity-constrained maximum likelihood approach, called Partial Order Optimum Likelihood (POOL), is presented and applied to the problem of functional site prediction in protein 3D structures, an important current challenge in genomics. Th
Externí odkaz:
https://doaj.org/article/fd111802a546409ea13ce8f529421378
Publikováno v:
Proteins: Structure, Function, and Bioinformatics. 72:980-992
The predictability of catalytic and binding sites from apo structures is addressed for proteins that undergo significant conformational change upon binding. Theoretical microscopic titration curves (THEMATICS), an electrostatics-based method for the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cd43847ce842d52c50ef51b8365fa3e8
https://doi.org/10.1002/prot.21995
https://doi.org/10.1002/prot.21995
Publikováno v:
Protein Science. 17:333-341
Theoretical microscopic titration curves (THEMATICS) is a computational method for the identification of active sites in proteins through deviations in computed titration behavior of ionizable residues. While the sensitivity to catalytic sites is hig
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f936fc8303f6dfe68a93a0d65663c050
https://doi.org/10.1110/ps.073213608
https://doi.org/10.1110/ps.073213608
Autor:
Mary Jo Ondrechen, Dagmar Ringe, James G. Clifton, Leonel F. Murga, Ying Wei, Pierrette André
Publikováno v:
Israel Journal of Chemistry. 44:299-308
Structural genomics initiatives are determining thousands of new protein structures. Many of these structures are of unknown function, and computational methods for the rapid determination of functional information from protein structure are needed.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4dcbe7acdfd893aa2f6089154b984bc3
https://doi.org/10.1560/q3yd-pedl-jru8-8fvm
https://doi.org/10.1560/q3yd-pedl-jru8-8fvm
Autor:
Mary Jo Ondrechen, Leonel F. Murga
Publikováno v:
Journal of Computational Chemistry. 22:468-474
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3cbfa87f846a28421f39dfcc53bdce32
https://doi.org/10.1002/1096-987x(200103)22:4<468::aid-jcc1017>3.0.co
https://doi.org/10.1002/1096-987x(200103)22:4<468::aid-jcc1017>3.0.co
Autor:
Mary Jo Ondrechen, Leonel F. Murga
Publikováno v:
Journal of Inorganic Biochemistry. 70:245-252
Mixed-valency can occur in a variety of biological systems, such as the Cu(I)–Cu(II) pair in hemocyanin, Fe(II)–Fe(III) in many iron–oxo and iron–sulfur proteins, and Mn(II)–Mn(III) or Mn(III)–Mn(IV) in the photosynthetic water oxidase. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cbea593110d2eb5057941a47053ebcdc
https://doi.org/10.1016/s0162-0134(98)10023-5
https://doi.org/10.1016/s0162-0134(98)10023-5
Publikováno v:
Chemical Physics Letters. 291:325-332
The static second hyperpolarizability in low polymers of the type …ABAB… is studied using a two-band Hubbard Hamiltonian. For fully reduced bridged metallic polymers, there exists a non-zero value for the metal–ligand energy gap which correspon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a054936db1982b0d3bfbcfe6fb09fd34
https://doi.org/10.1016/s0009-2614(98)00578-8
https://doi.org/10.1016/s0009-2614(98)00578-8
Publikováno v:
Inorganic Chemistry Communications. 1:137-140
The Stark Effect spectral lineshape for the Creutz–Taube ion, a bridged mixed-valence dimer of ruthenium, is discussed. A vibronic coupling model is presented for the calculation of the absorption lineshape profile as a function of applied electric
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0e8cd76e09f1fc1c55526a4f952073be
https://doi.org/10.1016/s1387-7003(98)00036-7
https://doi.org/10.1016/s1387-7003(98)00036-7
Autor:
Leonel F. Murga, Mary Jo Ondrechen
Publikováno v:
Theoretica Chimica Acta. 90:331-339
A mixed-valence dimer with an applied external field aligned along the internuclear axis is studied using a two-site small-polaron model. Potential energy surfaces are calculated in the adiabatic (Born-Oppenheimer) approximation. It is shown that two
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b7eea05d11fddece363fe64a9a7830e
https://doi.org/10.1007/bf01113540
https://doi.org/10.1007/bf01113540
Autor:
Ihsan Shehadi, Giovanni Villani, Alessandro Lami, Mary Jo Ondrechen, Leonel F. Murga, Alessandro Ferretti
Publikováno v:
Journal of the American Chemical Society. 121:2594-2596
A theoretical study of near-IR−vis electroabsorption spectroscopy (Stark effect) for the Creutz−Taube ion, a pyrazine-bridged mixed-valence Ru dimer, and for its homovalent +4 analogue is presented. A vibronic model that takes into account correl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b7584dd3e62f22dfdc075b3cec97e232
https://doi.org/10.1021/ja9814218
https://doi.org/10.1021/ja9814218