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Evaluation of Water Displacement Energetics in Protein Binding Sites with Grid Cell Theory

Autor: G, Gerogiokas, M W Y, Southey, M P, Mazanetz, A, Heifetz, A, Hefeitz, M, Bodkin, R J, Law, J, Michel

Publikováno v: Gerogiokas, G, Southey, M W Y, Mazanetz, M P, Heifetz, A, Bodkin, M, Law, R & Michel, J 2015, ' Evaluation of Water Displacement Energetics in Protein Binding Sites with Grid Cell Theory ', Physical Chemistry Chemical Physics . https://doi.org/10.1039/C4CP05572A

Excess free energies, enthalpies and entropies of water in protein binding sites were computed via classical simulations and Grid Cell Theory (GCT) analyses for three pairs of congeneric ligands in complex with the proteins scytalone dehydratase, p38

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8bbc5fe966aadc684355cb5708bff092
https://hdl.handle.net/20.500.11820/7be965de-c7c1-4531-8c5e-858f8917f391

Contributors

Autor: SONYA S. ABDEL-RAZEQ, ABDULRAHMAN ABDULBAKI, WAFFIYAH AFRIDI, MONZR M. AL MALKI, TANYA ALI, PHILIP J. ALIOTTA, RUBEN ALVERO, SRIVIDYA ANANDAN, MEL L. ANDERSON, KATHRYN TAYLOR ANILOWSKI, MICHELLE STOZEK ANVAR, ETSUKO AOKI, NICOLE APPELLE, WISSAM S.Z. ASFAHANI, DANIEL K. ASIEDU, SUDEEP KAUR AULAKH, CRISOSTOMO R. BALIOG, PRIYA BANSAL, KRISHNA BARADHI, ROWLAND P. BARRETT, KERRI BATRA, VIKRAM BEHERA, OMRI BERGER, ARNALDO A. BERGES, SETH A. BERKOWITZ, JAYDEEP BHAT, HARIKRASHNA BHATT, COURTNEY CLARK BILODEAU, KENNETH D. BISHOP, MICHAEL BLUNDIN, SHEENAGH M. BODKIN, NIRALI BORA, JEFFREY M. BORKAN, ALEXANDRA BOSKE, LYNN BOWLBY, MARK F. BRADY, MANDEEP K. BRAR, ELIZABETH J. BROWN, GAVIN BROWN, JENNIFER BUCKLEY, JONATHAN BURNS, D. BRANDON BURTIS, DOUGLAS BURTT, STEVEN BUSSELEN, CLAUDIA RODRIGUEZ CABRERA, NIDA CHAUDHARY, VICKY CHENG, GAURAV CHOUDHARY, STEPHANIE W. CHOW, LISA COHEN, SCOTT COHEN, KAILA COMPTON, MARIA A. CORIGLIANO, BRIAN J. COWLES, DAN A. CRISTESCU, PATRICIA CRISTOFARO, ALICIA J. CURTIN, KRISTY L. DALRYMPLE, GEORGE T. DANAKAS, ALEXANDRA DEGENHARDT, JOSEPH A. DIAZ, JIMMY DIEP, MICHAEL R. DOBBS, NATHALIA DOOBAY, WILLIAM F. DOTSON, ANDREW DUKER, STUART J. EISENDRATH, PAMELA ELLSWORTH, HODA ELTOMI, PATRICIO SEBASTIAN ESPINOSA, VALERIA FABRE, MARK J. FAGAN, GIL M. FARKASH, TIMOTHY W. FARRELL, MITCHELL D. FELDMAN, FRED F. FERRI, GLEN FINNEY, STACI A. FISCHER, MARLENE FISHMAN, TAMARA G. FONG, PHILIP FORMICA, FRANK G. FORT, GLENN G. FORT, DAVID J. FORTUNATO, GREGORY K. FRITZ, SAINATH GADDAM, GENNA GEKHT, PAUL F. GEORGE, ANNGENE A. GIUSTOZZI, CINDY GLEIT, RICHARD J. GOLDBERG, ALLA GOLDBURT, GEETHA GOPALAKRISHNAN, PAUL GORDON, NANCY R. GRAFF, JOHN A. GRAY, ELLIOTT M. GROVES, PAVAN GUPTA, PRIYA SARIN GUPTA, NAWAZ HACK, WILLIAM O. HAHN, HARALD ALEXANDER HALL, MICHELE HALPERN, SAJEEV HANDA, TAYLOR HARRISON, DON HAYES, N. WILSON HOLLAND, SUSIE L. HU, ANNE L. HUME, HARKAWAL S. HUNDAL, SHARLISA HUTSON, SARAH M. HYDER, RICHARD S. ISAACSON, AHMAD M. ISMAIL, MATTHEW D. JANKOWICH, NOEL S.C. JAVIER, JENNIFER JEREMIAH, MICHAEL P. JOHNSON, BREE JOHNSTON, KIMBERLY JONES, KOHAR JONES, LUCY KALANITHI, EMILY R. KATZ, ALI KAZIM, BROOKE E. KEELEY, KARA A. KENNEDY, BEVIN KENNEY, LARA KFOURY, JIWON KIM, WAN J. KIM, ROBERT M. KIRCHNER, MICHAEL KLEIN, MELVYN KOBY, ROBERT KOHN, ARAVIND RAO KOKKIRALA, KENNETH KORR, KRISTINA KRAMER, DAVID KURSS, CINDY LAI, EDWARD V. LALLY, QUANG P. LE, KACHIU LEE, MARGARET LEKANDER, MATTHEW A. LEVINE, DONITA DILLON LIGHTNER, CHUN LIM, CUI LI LIN, RICHARD LONG, ELIZABETH A. LOWENHAUPT, ZEINA W. MAANI, SUSANNA R. MAGEE, ACHRAF A. MAKKI, ATIZAZUL H. MANSOOR, DOUGLAS W. MARTIN, ELISABETH B. MATSON, DANIEL T. MATTSON, KATE MAVRICH, ALISON C. MAY, LAUREN MAY, MAITREYI MAZUMDAR, JEFFREY C. McCLEAN, KELLY A. McGARRY, LYNN McNICOLL, LAURA H. McPEAKE, AKANKSHA MEHTA, DANIEL E. MENDEZ-ALLWOOD, LONNIE R. MERCIER, DENNIS J. MIKOLICH, THERESA A. MORGAN, NADIA MUJAHID, VINCENT A. MUKKADA, BILAL H. NAQVI, JACK H. NASSAU, JUDY NEE, TAKUMA NEMOTO, JAMES J. NG, MELISSA NOTHNAGLE, BETH NOWAK, GAIL M. O’BRIEN, CAROLYN J. O’CONNOR, ALEXANDER B. OLAWAIYE, MICHAEL K. ONG, STEVEN M. OPAL, JOSEPH R. OWENS, CHRISTINA ANTONIO PACHECO, ROBERTO PACHECO, JANICE PATACSIL-TRULL, BIRJU B. PATEL, PRANAV M. PATEL, ELENI PATROZOU, ALISON PATTERSON, STEVEN PELIGIAN, HEIDI H. PETERSON, KATHARINE A. PHILLIPS, PAUL A. PIRRAGLIA, WENDY A. PLANTE, ANGELA M. PLETTE, SHARON S. HARTMAN POLENSEK, SAMUEL H. POON, DONN POSNER, ARUNDATHI G. PRASAD, AMANDA PRESSMAN, KITTICHAI PROMRAT, SHAHNAZ PUNJANI, IFAD U. RAHMAN, RADHIKA A. RAMANAN, CHRISTIAN N. RAMSEY, WASIM RASHID, RICHARD REGNANTE, VICTOR I. REUS, HARLAN G. RICH, JESSICA RISSER, RACHEL ROACH, LUTHER K. ROBINSON, JAMISON ROGERS, ANISHKA S. ROLLE, JULIE L. ROTH, LAUREN ROTH, AMITY RUBEOR, IMMAD SADIQ, NUHA R. SAID, BHARATH SATHYA, HEMANT K. SATPATHY, RUBY K. SATPATHY, JASON M. SATTERFIELD, SEAN I. SAVITZ, SYEDA M. SAYEED, PETER J. SELL, CATHERINE SHAFTS, MADHAVI SHAH, GRACE SHIH, ASHA SHRESTHA, MARK SIGMAN, JOANNE M. SILVIA, DIVYA SINGHAL, JOHN SLADKY, JEANETTE G. SMITH, U. SHIVRAJ SOHUR, DIVJOT SOOCH, HEATHER SUNTER, MARY BETH SUTTER, JULIE ANNE SZUMIGALA, DOMINICK TAMMARO, SARAH TAPYRIK, GLADYS TELANG, TAHIR TELLIOGLU, IRIS L. TONG, ALEXANDER G. TRUESDELL, MARGARET TRYFOROS, JOSEPH RALPH TUCCI, EROBOGHENE E. UBOGU, SEAN H. UITERWYK, NICOLE J. ULLRICH, MARISA E. VAN POZNAK, NITANTH R. VANGALA, JORGE A. VILLAFUERTE, TARA M. WAYT, DENNIS M. WEPPNER, JORDAN WHITE, LAUREL M. WHITE, HILARY B. WHITLACH, MATTHEW P. WICKLUND, AMANDA WOJTUSIK, CHARLES WOLFF, MARIE ELIZABETH WONG, WEN-CHIH WU, WEN Y. (HELENA) WU-CHEN, BETH J. WUTZ, SARAH L. XAVIER, AUGUSTIN G. YIP, JOHN Q. YOUNG, CANDICE YUVIENCO, CINDY ZADIKOFF, FARIHA ZAHEER, MARK ZIMMERMAN, BERNARD ZIMMERMANN, SCOTT J. ZUCCALA, RYAN W. ZUZEK

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::cef6c6c4da30d7df2bcf64921aed7919
https://doi.org/10.1016/b978-0-323-08373-7.00004-2

Identification of a Missense Mutation in an Adult-Onset Patient with Glycogenosis Type II Expressing Only One Allele

Autor: Mark F. Mehler, M Bodkin, Nan Zhong, Kurt Hirschhorn, S. Tzall, Frank Martiniuk, R. Hirschhorn

Publikováno v: DNA and Cell Biology. 10:681-687

The lysosomal enzyme acid alpha glucosidase (GAA) or acid maltase is deficient in glycogen storage disease type II. We sought to determine the molecular basis for the disease in an adult-onset patient, unusual for very low enzyme activity similar to

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a09551aaea9bf21a2a96835ed7abd27
https://doi.org/10.1089/dna.1991.10.681

Use of ontologies for decision support generation and analysis

Autor: M. Bodkin, M. Harris, A. Helton

Publikováno v: IEEE Autotestcon, 2005..

The purpose of this paper is to illustrate the benefits of using ontologies to generate various artificial intelligence exchange and service tie to all test environments (AI-ESTATE - IEEE Std 1232trade-2002) diagnostic models. One of these benefits i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b5f294e99249b7407cbc5d56348c5d91
https://doi.org/10.1109/autest.2005.1609218