Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Roger I. Martin"'
Publikováno v:
Journal of Computer-Aided Molecular Design
Conventional protein:ligand crystallographic refinement uses stereochemistry restraints coupled with a rudimentary energy functional to ensure the correct geometry of the model of the macromolecule—along with any bound ligand(s)—within the contex
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e50b072e5c7311502254842b46d46824
https://doi.org/10.1007/s10822-020-00354-6
https://doi.org/10.1007/s10822-020-00354-6
Autor:
Oleg Y. Borbulevych, Roger I. Martin, Hao Liu, Zheng Zheng, Lance M. Westerhoff, jianpeng deng
Publikováno v:
Journal of chemical information and modeling
For decades, the complicated energy surfaces found in macromolecular protein:ligand structures, which require large amounts of computational time and resources for energy state sampling, have been an inherent obstacle to fast, routine free energy est
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ffba32005122a499faedbc1fea304a2
https://doi.org/10.1021/acs.jcim.0c00618
https://doi.org/10.1021/acs.jcim.0c00618
Publikováno v:
Acta Crystallographica. Section D, Structural Biology
Quantum-mechanics/molecular-mechanics (ONIOM) X-ray macromolecular refinement using the program DivCon integrated with PHENIX is reported.
Conventional macromolecular crystallographic refinement relies on often dubious stereochemical restraints,
Conventional macromolecular crystallographic refinement relies on often dubious stereochemical restraints,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fbf39cb2914621c525c5da62527527b3
http://europepmc.org/articles/PMC6213575
http://europepmc.org/articles/PMC6213575
Publikováno v:
Acta Crystallographica. Section D, Structural Biology
XModeScore determines the correct protomeric/tautomeric state or mode of active-site residues along with any bound ligand(s) using quantum-mechanics-based X-ray refinement followed by post-refinement scoring based on a combination of energetic strain
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86ad93e584034f5d1cdbe38ae08c116e
http://europepmc.org/articles/PMC4822566
http://europepmc.org/articles/PMC4822566
Autor:
Kenneth M. Merz, Joshua A. Plumley, Lance M. Westerhoff, Oleg Y. Borbulevych, Roger I. Martin
Publikováno v:
Acta Crystallographica Section D Biological Crystallography. 70:1233-1247
Macromolecular crystallographic refinement relies on sometimes dubious stereochemical restraints and rudimentary energy functionals to ensure the correct geometry of the model of the macromolecule and any covalently bound ligand(s). The ligand stereo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ef05fea30f035f1a8b277f7acb1580e4
https://doi.org/10.1107/s1399004714002260
https://doi.org/10.1107/s1399004714002260
Autor:
Zheng Zheng, Oleg Y. Borbulevych, Roger I. Martin, Lance M. Westerhoff, Kenneth M. Merz, Nupur Bansal
Publikováno v:
Acta Crystallographica Section A Foundations and Advances. 74:a198-a198
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f1ab4496721fcbc550ecd724158fe17b
https://doi.org/10.1107/s010876731809801x
https://doi.org/10.1107/s010876731809801x
Autor:
Paul W. Brown, Roger I. Martin
Publikováno v:
Journal of the American Ceramic Society. 80:1263-1266
The stable ternary system H3PO4-Ca(OH)2-H2O has been established further by determining the equilibria among the acidic calcium phosphates. In particular, equilibria involving CaHPO4·2H2O, CaHPO4, Ca(H2PO4)2·H2O, and Ca(H2PO4)2·H2O have been estab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::addb79a8b3529ac65db56e278673f8bb
https://doi.org/10.1111/j.1151-2916.1997.tb02973.x
https://doi.org/10.1111/j.1151-2916.1997.tb02973.x
Autor:
Roger I. Martin, Paul W. Brown
Publikováno v:
The Journal of Physical Chemistry B. 103:1671-1675
A mechanism for the formation of hydroxyapatite (HAp) surface layers compositionally different from the bulk compositions is described. Surface layer formation is a consequence of HAp being a compound of variable composition: Ca10(PO4)6(OH)2 to ∼Ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::41ac5af47773bafe9b3ffd71a9086648
https://doi.org/10.1021/jp982554i
https://doi.org/10.1021/jp982554i
Autor:
Paul W. Brown, Roger I. Martin
Publikováno v:
Caries Research. 32:365-377
A possible chemical process occurring during caries reversal is conversion of acidic calcium phosphates to apatite. The role of fluoride in this process is of particular interest. The effects of fluoride on the rate of CaHPO4 hydrolysis at 37.4 °C w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::caa97f513150dec6089c0c17f73d33e3
https://doi.org/10.1159/000016473
https://doi.org/10.1159/000016473
Publikováno v:
The Journal of Physical Chemistry B. 101:9375-9379
The enthalpies of formation were determined for Ca4(PO4)2O, α-Ca3(PO4)2, and the hydroxyapatite compositions Ca10(PO4)6(OH)2 and Ca9(HPO4)(PO4)5OH by the analysis of isothermal calorimetric results obtained at 37.4 °C. Both hydroxyapatite compositi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::45f64d36d4d15b6f3aed0dc4df657c5e
https://doi.org/10.1021/jp972053h
https://doi.org/10.1021/jp972053h