Zobrazeno 1 - 6
of 6
pro vyhledávání: '"S K Gregurick"'
Publikováno v:
Biopolymers. 68:370-382
The role of vibrational spectroscopy in the testing of force fields of biological molecules and in the determination of improved force fields is discussed. Analysis shows that quantitative testing of potential energy surfaces by comparison with spect
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8a0085c1a7041f3ef6a4d217c79bcda
https://doi.org/10.1002/bip.10293
https://doi.org/10.1002/bip.10293
Publikováno v:
The Journal of Physical Chemistry B. 103:3476-3488
An Amber-type of force field, based on experimental vibrational frequencies which is suitable for monosaccharides, is presented. In the present force field, the atomic partial charges and some torsional parameters are derived from a fit of calculated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f5ba3c3ce5addb824a568c2aec566a1b
https://doi.org/10.1021/jp9826221
https://doi.org/10.1021/jp9826221
Publikováno v:
The Journal of Physical Chemistry B. 101:8595-8606
Quantum calculations are reported for vibrational states and energy levels of several peptide and peptide−water complexes, to provide insight into the spectroscopic properties of such systems and t...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9c74433293271cc9324a733b4962d82f
https://doi.org/10.1021/jp971587f
https://doi.org/10.1021/jp971587f
Autor:
R C Mann, T S Brettin, K A Remington, Y Golder, D A Bader, S K Gregurick, M E Himmel, T R Slezak, P A Folta, R W Cottingham
A broad range of scientific goals and a similarly diverse set of consumers drive the informatics requirements and computing needs of the JGI. The scope of work in this area encompasses not only the informatics and analysis pipelines in support of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fb0a16639837b146ac793b380f645eb3
https://doi.org/10.2172/945872
https://doi.org/10.2172/945872
Publikováno v:
Neutron Scattering in Biology ISBN: 9783540291084
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::efedf39feac47374d1180c2dcfa7cb4e
https://doi.org/10.1007/3-540-29111-3_9
https://doi.org/10.1007/3-540-29111-3_9
Publikováno v:
PhysChemComm. 5:142
The role of anharmonic effects in the vibrational spectroscopy of small biological molecules and their 1 ∶ 1 complexes with water is discussed. The strengths and limitations of the vibrational self-consistent field (VSCF) method and its extensions
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bc7ccd4ca108fed426d1ed21545ae6b9
https://doi.org/10.1039/b208000a
https://doi.org/10.1039/b208000a