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There are 52392 results for: content related to: FEW: A workflow tool for free energy calculations of ligand binding

  1. You have free access to this content
    Application of MM/PBSA colony free energy to loop decoy discrimination: Toward correlation between energy and root mean square deviation

    Protein Science

    Volume 14, Issue 4, April 2005, Pages: 889–901, Federico Fogolari and Silvio C.E. Tosatto

    Version of Record online : 1 JAN 2009, DOI: 10.1110/ps.041004105

  2. Comparison of radii sets, entropy, QM methods, and sampling on MM-PBSA, MM-GBSA, and QM/MM-GBSA ligand binding energies of F. tularensis enoyl-ACP reductase (FabI)

    Journal of Computational Chemistry

    Volume 36, Issue 25, September 30, 2015, Pages: 1859–1873, Pin-Chih Su, Cheng-Chieh Tsai, Shahila Mehboob, Kirk E. Hevener and Michael E. Johnson

    Version of Record online : 27 JUL 2015, DOI: 10.1002/jcc.24011

  3. Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site

    Proteins: Structure, Function, and Bioinformatics

    Volume 82, Issue 12, December 2014, Pages: 3335–3346, Stephen J. Fox, Jacek Dziedzic, Thomas Fox, Christofer S. Tautermann and Chris-Kriton Skylaris

    Version of Record online : 21 OCT 2014, DOI: 10.1002/prot.24686

  4. Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

    Molecular Informatics

    Volume 31, Issue 2, February 2012, Pages: 114–122, Nadine Homeyer and Holger Gohlke

    Version of Record online : 10 JAN 2012, DOI: 10.1002/minf.201100135

  5. Absolute binding free energy calculations: On the accuracy of computational scoring of protein–ligand interactions

    Proteins: Structure, Function, and Bioinformatics

    Volume 78, Issue 7, 15 May 2010, Pages: 1705–1723, Nidhi Singh and Arieh Warshel

    Version of Record online : 14 JAN 2010, DOI: 10.1002/prot.22687

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    “Collection and analysis of statistical data from National Statistical Institutes of the EU Member States on crop production of the host plants of some harmful organisms listed in Annex II A II of Directive 2000/29/EC”

    EFSA Supporting Publications

    Volume 11, Issue 2, February 2014, Iulia Pop and Fernando H. Morente

    Version of Record online : 27 FEB 2014, DOI: 10.2903/sp.efsa.2014.EN-563

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    Central serous chorioretinopathy complicating inflammation suppressive treatment

    Acta Ophthalmologica

    Volume 94, Issue S256, October 2016, C.P. Herbort and M. Papadia

    Version of Record online : 14 SEP 2016, DOI: 10.1111/j.1755-3768.2016.0206

  8. Cessation of Smoking in Patients with Intermittent Claudication

    Acta Medica Scandinavica

    Volume 221, Issue 3, January/December 1987, Pages: 253–260, T. .JONASON and R. BERGSTRÖM

    Version of Record online : 24 APR 2009, DOI: 10.1111/j.0954-6820.1987.tb00891.x

  9. Spinal Arteriovenous Malformations in an Infant: Unusual Symptomology and Pathology

    Developmental Medicine & Child Neurology

    Volume 24, Issue 4, August 1982, Pages: 380–385, B. Binder, G. D. Eng, T. H. Milhorat and F. Galioto

    Version of Record online : 12 NOV 2008, DOI: 10.1111/j.1469-8749.1982.tb13631.x

  10. Hot spots—A review of the protein–protein interface determinant amino-acid residues

    Proteins: Structure, Function, and Bioinformatics

    Volume 68, Issue 4, September 2007, Pages: 803–812, Irina S. Moreira, Pedro A. Fernandes and Maria J. Ramos

    Version of Record online : 1 JUN 2007, DOI: 10.1002/prot.21396

  11. Closure of Oral-Antral Communications

    Atlas of Operative Oral and Maxillofacial Surgery

    Christopher J. Haggerty, Robert M. Laughlin, Pages: 466–474, 2015

    Published Online : 9 JAN 2015, DOI: 10.1002/9781118993729.ch52

  12. Garnering Buy-in, Commitment, and Advocacy

    Leading with Strategic Thinking: Four Ways Effective Leaders Gain Insight, Drive Change, and Get Results

    Aaron K. Olson, B. Keith Simerson, Pages: 179–210, 2015

    Published Online : 15 MAY 2015, DOI: 10.1002/9781119153818.ch05

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    Identifying the Molecular Mechanics and Binding Dynamics Characteristics of Potent Inhibitors to HIV-1 Protease

    Chemical Biology & Drug Design

    Volume 80, Issue 3, September 2012, Pages: 440–454, Dechang Li, Ming S. Liu, Baohua Ji, Keh-Chih Hwang and Yonggang Huang

    Version of Record online : 27 JUN 2012, DOI: 10.1111/j.1747-0285.2012.01417.x

  14. Thiobarbiturates as Sirtuin Inhibitors: Virtual Screening, Free-Energy Calculations, and Biological Testing

    ChemMedChem

    Volume 3, Issue 12, December 15, 2008, Pages: 1965–1976, Urszula Uciechowska, Jörg Schemies, Robert C. Neugebauer, Elisabeth-Maria Huda, Martin L. Schmitt, Rene Meier, Eric Verdin, Manfred Jung and Wolfgang Sippl

    Version of Record online : 4 NOV 2008, DOI: 10.1002/cmdc.200800104

  15. Developmental regulation of the composite CAG promoter activity in the murine T lymphocyte cell lineage

    genesis

    Volume 47, Issue 12, December 2009, Pages: 799–804, Delphine Baup, Muriel Moser, Stéphane Schurmans and Oberdan Leo

    Version of Record online : 14 OCT 2009, DOI: 10.1002/dvg.20569

  16. Yeast Transport

    Yeast: Molecular and Cell Biology, Second Edition

    Horst Feldmann, Pages: 207–240, 2012

    Published Online : 26 SEP 2012, DOI: 10.1002/9783527659180.ch8

  17. Global Sustainability of Rare Earth Metals and Compounds

    Engineering Solutions for Sustainability: Materials and Resources II

    Jeffrey W. Fergus, Brajendra Mishra, Dayan Anderson, Emily Allyn Sarver, Neale R. Neelameggham, Pages: 35–41, 2015

    Published Online : 29 AUG 2015, DOI: 10.1002/9781119179856.ch3

  18. Late effects of therapy in adult survivors of osteosarcoma and Ewing's sarcoma

    Medical and Pediatric Oncology

    Volume 20, Issue 1, 1992, Pages: 6–12, Dr. H. Stacy Nicholson, John J. Mulvihill and Julianne Byrne

    Version of Record online : 20 JUL 2006, DOI: 10.1002/mpo.2950200103

  19. A Memory Implementation of a Fully Programmable Digital Controller

    Bell System Technical Journal

    Volume 59, Issue 9, November 1980, Pages: 1599–1607, S. V. Kartalopoulos

    Version of Record online : 29 JUL 2013, DOI: 10.1002/j.1538-7305.1980.tb03052.x

  20. Time/Space-Resolved Studies of the Nafion Membrane Hydration Profile in a Running Fuel Cell

    Advanced Materials

    Volume 21, Issue 5, February 2, 2009, Pages: 578–583, Valerio Rossi Albertini, Barbara Paci, Francesco Nobili, Roberto Marassi and Marco Di Michiel

    Version of Record online : 17 NOV 2008, DOI: 10.1002/adma.200801652