Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Anthony K. Grafton"'
Autor:
Anthony K. Grafton
Publikováno v:
Journal of Computational Chemistry. 28:1290-1305
This report describes the development and applications of a software package called Vibalizer, the first and only method that provides free, fast, interactive, and quantitative comparison and analysis of calculated vibrational modes. Using simple for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b816a0bc183ab99cc99552a0cec785a
https://doi.org/10.1002/jcc.20642
https://doi.org/10.1002/jcc.20642
Autor:
Ralph A. Wheeler, Anthony K. Grafton
Publikováno v:
The Journal of Physical Chemistry B. 103:5380-5387
Molecular dynamics simulations of native ubiquinone-10 binding in the photosynthetic reaction center of Rhodobacter sphaeroides are presented that support the theory that the neutral and radical anionic quinones QB and QB•- bind in different locati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67caaddb14a573bd3b687fec985dc77e
https://doi.org/10.1021/jp9901139
https://doi.org/10.1021/jp9901139
Autor:
Ralph A. Wheeler, Anthony K. Grafton
Publikováno v:
Journal of Computational Chemistry. 19:1663-1674
A new method for quantitatively comparing calculated vibrational modes is described that relies on projecting the vectors describing the normal modes of one molecule onto those of a basis molecule. The procedure virtually automates the assignment of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d01f7aa8c79851906e89a2525451d7c9
https://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1663::aid-jcc11>3.0.co
https://doi.org/10.1002/(sici)1096-987x(19981115)19:14<1663::aid-jcc11>3.0.co
Autor:
Ralph A. Wheeler, Anthony K. Grafton
Publikováno v:
Computer Physics Communications. 113:78-84
We describe a program designed to give a quantitative comparison of the normal vibrational modes of similar molecules by using calculated force constant matrices. The program uses the normal modes of one molecule to form a basis set to describe the n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7da46a9709f8003daeaad32735263e5c
https://doi.org/10.1016/s0010-4655(98)00038-1
https://doi.org/10.1016/s0010-4655(98)00038-1
Autor:
Ralph A. Wheeler, Anthony K. Grafton
Publikováno v:
The Journal of Physical Chemistry A. 101:7154-7166
The hybrid Hartree−Fock/density functional B3LYP has been used to predict a variety of properties of 1,4-naphthoquinone, 2-methyl-1,4-naphthoquinone, 2,3-dimethyl-1,4-naphthoquinone, and 9,10-anthr...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::afa527620658febace49a25534c3bdc0
https://doi.org/10.1021/jp971481k
https://doi.org/10.1021/jp971481k
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 392:1-11
We present a hybrid Hartree-Fock/density functional study of 1,4-benzoquinone and a model of menaquinone-1, and predict the structures and vibrational frequencies of both the K1 and K2 forms of vitamin K and their radical anions. Our model compound i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a1a25c0e6944d09cc859ba8e4c5e65b3
https://doi.org/10.1016/s0166-1280(97)90363-8
https://doi.org/10.1016/s0166-1280(97)90363-8
Publikováno v:
The Journal of Physical Chemistry A. 101:1160-1165
Trimethyl-p-benzoquinone (TMQ) has been proposed to furnish an accurate thermochemical model for plastoquinones, key electron acceptors in oxygenic photosynthetic electron transfer. Free energy perturbation/molecular dynamics simulations combined wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ae41d8e86e2d391900760ae17344d1e7
https://doi.org/10.1021/jp962906q
https://doi.org/10.1021/jp962906q
Publikováno v:
The Journal of Physical Chemistry B. 101:623-631
The one-electron reduction of quinones is important not only in electrochemistry but also in biochemical energy storage, energy utilization, and organic chemcial reactions. Thermodynamic cycles are investigated to estimate aqueous one-electron reduct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::104150410b5a0b209254df9be6dfcaa6
https://doi.org/10.1021/jp961852h
https://doi.org/10.1021/jp961852h
Publikováno v:
The Journal of Physical Chemistry. 100:10083-10087
Electron affinity calculations usually require sophisticated methods to account for electron correlation and large basis sets to model the diffuse electron density of anions. Quantum chemical methods currently used to approximate molecular energies m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::14b898e93e01a2856fd0a12b8b132385
https://doi.org/10.1021/jp952899q
https://doi.org/10.1021/jp952899q
Publikováno v:
Journal of the American Chemical Society. 116:4801-4809
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::711cdf7e7a1bc64388604f30316c8120
https://doi.org/10.1021/ja00090a028
https://doi.org/10.1021/ja00090a028