Christopher N Rowley

Christopher N Rowley

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Christopher N Rowley

Christopher N Rowley

Publications by authors named "Christopher N Rowley"

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Suzuki-Miyaura Coupling of (Hetero)Aryl Sulfones: Complementary Reactivity Enables Iterative Polyaryl Synthesis.

Angew Chem Int Ed Engl 2019 Oct 12;58(42):14959-14963. Epub 2019 Sep 12.

University of Strasbourg, CNRS, ISIS UMR 7006, 67000, Strasbourg, France.

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http://dx.doi.org/10.1002/anie.201908336DOI Listing
October 2019

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols.

J Comput Chem 2019 Sep 11. Epub 2019 Sep 11.

Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland and Labrador, Canada.

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http://dx.doi.org/10.1002/jcc.26064DOI Listing
September 2019

Mechanisms of Alkyl and Aryl Thiol Addition to N-Methylmaleimide.

J Org Chem 2018 10 19;83(19):11674-11685. Epub 2018 Sep 19.

Department of Chemistry and Biomolecular Sciences , University of Ottawa , Ottawa , ON K1N 6N5 , Canada.

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http://pubs.acs.org/doi/10.1021/acs.joc.8b01638
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http://dx.doi.org/10.1021/acs.joc.8b01638DOI Listing
October 2018

How Reactive are Druggable Cysteines in Protein Kinases?

J Chem Inf Model 2018 09 29;58(9):1935-1946. Epub 2018 Aug 29.

Department of Chemistry , Memorial University of Newfoundland , St. John's , NL A1B 3X9 , Canada.

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http://dx.doi.org/10.1021/acs.jcim.8b00454DOI Listing
September 2018

Simulations of lipid bilayers using the CHARMM36 force field with the TIP3P-FB and TIP4P-FB water models.

PeerJ 2018 14;6:e5472. Epub 2018 Aug 14.

Department of Chemistry, Memorial University of Newfoundland, St. John's, NL, Canada.

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http://dx.doi.org/10.7717/peerj.5472DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6097494PMC
August 2018

Folding free energy landscapes of -sheets with non-polarizable and polarizable CHARMM force fields.

J Chem Phys 2018 Aug;149(7):072317

School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.

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http://dx.doi.org/10.1063/1.5025951DOI Listing
August 2018

Ring-opening hydroarylation of monosubstituted cyclopropanes enabled by hexafluoroisopropanol.

Chem Sci 2018 Aug 28;9(30):6411-6416. Epub 2018 Jun 28.

University of Strasbourg , CNRS , ISIS UMR 7006 , 67000 Strasbourg , France . Email:

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http://xlink.rsc.org/?DOI=C8SC02126K
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http://dx.doi.org/10.1039/c8sc02126kDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6115651PMC
August 2018

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model.

J Phys Chem B 2018 07 22;122(26):6690-6701. Epub 2018 Jun 22.

Department of Chemistry , Memorial University of Newfoundland , St. John's A1C 5S7 , Newfoundland and Labrador , Canada.

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http://dx.doi.org/10.1021/acs.jpcb.8b02814DOI Listing
July 2018

The hydration structure of methylthiolate from QM/MM molecular dynamics.

J Chem Phys 2018 Jul;149(4):045103

Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland and Labrador A1C 5S7, Canada.

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http://aip.scitation.org/doi/10.1063/1.5038010
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http://dx.doi.org/10.1063/1.5038010DOI Listing
July 2018

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model.

J Chem Theory Comput 2017 Dec 30;13(12):6146-6157. Epub 2017 Nov 30.

Department of Chemistry, Memorial University of Newfoundland , St. John's, Newfoundland and Labrador, Canada.

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http://dx.doi.org/10.1021/acs.jctc.7b00522DOI Listing
December 2017

Modeling covalent-modifier drugs.

Biochim Biophys Acta Proteins Proteom 2017 Nov 18;1865(11 Pt B):1664-1675. Epub 2017 May 18.

Memorial University of Newfoundland, St. John's, Newfoundland and Labrador, Canada. Electronic address:

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http://dx.doi.org/10.1016/j.bbapap.2017.05.009DOI Listing
November 2017

The hydration structure of carbon monoxide by ab initio methods.

J Chem Phys 2017 Jan;146(3):034503

Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland and Labrador A1B3X7, Canada.

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http://dx.doi.org/10.1063/1.4974164DOI Listing
January 2017

Generalized Langevin Methods for Calculating Transmembrane Diffusivity.

J Chem Theory Comput 2016 Nov 12;12(11):5609-5619. Epub 2016 Oct 12.

Department of Chemistry, Memorial University of Newfoundland , St. John's, NL A1B 3X9, Canada.

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http://dx.doi.org/10.1021/acs.jctc.6b00747DOI Listing
November 2016

Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins.

J Chem Theory Comput 2016 Sep 31;12(9):4662-73. Epub 2016 Aug 31.

Department of Chemistry, Memorial University of Newfoundland , St. John's, Newfoundland and Labrador A1B 3X9, Canada.

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http://dx.doi.org/10.1021/acs.jctc.6b00631DOI Listing
September 2016

Molecular simulation of nonfacilitated membrane permeation.

Biochim Biophys Acta 2016 Jul 17;1858(7 Pt B):1672-87. Epub 2015 Dec 17.

Department of Chemistry, Memorial University of Newfoundland, St. John's, NL, A1B 3X7 Canada. Electronic address:

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http://dx.doi.org/10.1016/j.bbamem.2015.12.014DOI Listing
July 2016

An explicit-solvent conformation search method using open software.

PeerJ 2016 31;4:e2088. Epub 2016 May 31.

Department of Chemistry, Memorial University of Newfoundland , St. John's, Newfoundland and Labrador , Canada.

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http://dx.doi.org/10.7717/peerj.2088DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4893328PMC
June 2016

Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds.

J Chem Inf Model 2016 04 14;56(4):721-33. Epub 2016 Apr 14.

School of Physics, Georgia Institute of Technology , 837 State Street, Atlanta, Georgia 30332, United States.

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http://dx.doi.org/10.1021/acs.jcim.6b00022DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5280572PMC
April 2016

Polarizable Force Field with a σ-Hole for Liquid and Aqueous Bromomethane.

J Phys Chem B 2015 Oct 12;119(42):13422-32. Epub 2015 Oct 12.

Department of Chemistry, Memorial University of Newfoundland , St. John's, Newfoundland A1B 3X7, Canada.

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http://pubs.acs.org/doi/10.1021/acs.jpcb.5b09041
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http://dx.doi.org/10.1021/acs.jpcb.5b09041DOI Listing
October 2015

Automated computational screening of the thiol reactivity of substituted alkenes.

J Comput Aided Mol Des 2015 Aug 10;29(8):725-35. Epub 2015 Jul 10.

Department of Chemistry, Memorial University of Newfoundland, St. John's, NL, A1B 3X7, Canada.

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http://dx.doi.org/10.1007/s10822-015-9857-0DOI Listing
August 2015

Combined experimental and computational studies on the physical and chemical properties of the renewable amide, 3-acetamido-5-acetylfuran.

Chemphyschem 2014 Dec 24;15(18):4087-94. Epub 2014 Oct 24.

Department of Chemistry, Memorial University, St. John's, NL, A1C 5S7 (Canada).

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http://dx.doi.org/10.1002/cphc.201402376DOI Listing
December 2014

The CHARMM-TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties.

J Comput Chem 2014 Oct 1;35(28):2076-86. Epub 2014 Sep 1.

Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland, A1B 3X7, Canada.

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http://dx.doi.org/10.1002/jcc.23716DOI Listing
October 2014

Why can hydrogen sulfide permeate cell membranes?

J Am Chem Soc 2014 Oct 21;136(43):15111-3. Epub 2014 Oct 21.

Department of Chemistry, Memorial University of Newfoundland , St. John's, Newfoundland A1B 3X7, Canada.

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http://dx.doi.org/10.1021/ja508063sDOI Listing
October 2014

Benchmarking quantum chemical methods for the calculation of molecular dipole moments and polarizabilities.

J Phys Chem A 2014 May 9;118(20):3678-87. Epub 2014 May 9.

Department of Chemistry, Memorial University of Newfoundland , St. John's, NL A1B 3X7, Canada.

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http://dx.doi.org/10.1021/jp502475eDOI Listing
May 2014

Solvation of hydrogen sulfide in liquid water and at the water-vapor interface using a polarizable force field.

J Phys Chem B 2014 Feb 23;118(5):1373-80. Epub 2014 Jan 23.

Department of Chemistry, Memorial University of Newfoundland , St. John's, Newfoundland A1B 3X7, Canada.

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http://dx.doi.org/10.1021/jp4096198DOI Listing
February 2014

The tipping point of the inert pair effect: experimental and computational comparison of In(I) and Sn(II) bis(imino)pyridine complexes.

Dalton Trans 2014 Jan 18;43(2):690-7. Epub 2013 Oct 18.

Department of Chemistry and the Centre for Catalysis Research and Innovation, University of Ottawa, Ottawa, ON, Canada.

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http://dx.doi.org/10.1039/c3dt52227jDOI Listing
January 2014

Range-Separated DFT Functionals are Necessary to Model Thio-Michael Additions.

J Chem Theory Comput 2013 Nov 16;9(11):4860-5. Epub 2013 Oct 16.

Department of Chemistry, Memorial University of Newfoundland , St. John's, Newfoundland A1B 3X7, Canada.

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http://dx.doi.org/10.1021/ct400773kDOI Listing
November 2013

A computational study of barium blockades in the KcsA potassium channel based on multi-ion potential of mean force calculations and free energy perturbation.

J Gen Physiol 2013 Oct 16;142(4):451-63. Epub 2013 Sep 16.

Department of Chemistry, Memorial University of Newfoundland, St. John's, NL A1b 3X9, Canada.

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http://dx.doi.org/10.1085/jgp.201311049DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3787775PMC
October 2013

A Drude polarizable model for liquid hydrogen sulfide.

J Phys Chem B 2013 May 18;117(17):5222-9. Epub 2013 Apr 18.

Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland A1B 3X7, Canada.

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http://dx.doi.org/10.1021/jp401847sDOI Listing
May 2013

Importance of secondary interactions in twisted doubly hydrogen bonded complexes.

Org Lett 2012 Nov 6;14(22):5772-5. Epub 2012 Nov 6.

The University of Western Ontario, Department of Chemistry, London, Ontario, N6A 5B7 Canada.

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http://dx.doi.org/10.1021/ol302803jDOI Listing
November 2012

The Solvation Structure of Na(+) and K(+) in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations.

J Chem Theory Comput 2012 Oct 19;8(10):3526-35. Epub 2012 Apr 19.

Department of Biochemistry and Molecular Biology, The University of Chicago , 929 East 57th Street, Chicago, Illinois, United States.

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http://dx.doi.org/10.1021/ct300091wDOI Listing
October 2012

Novel late-onset Alzheimer disease loci variants associate with brain gene expression.

Authors:
Mariet Allen Fanggeng Zou High Seng Chai Curtis S Younkin Julia Crook V Shane Pankratz Minerva M Carrasquillo Christopher N Rowley Asha A Nair Sumit Middha Sooraj Maharjan Thuy Nguyen Li Ma Kimberly G Malphrus Ryan Palusak Sarah Lincoln Gina Bisceglio Constantin Georgescu Debra Schultz Fariborz Rakhshan Christopher P Kolbert Jin Jen Jonathan L Haines Richard Mayeux Margaret A Pericak-Vance Lindsay A Farrer Gerard D Schellenberg Ronald C Petersen Neill R Graff-Radford Dennis W Dickson Steven G Younkin Nilüfer Ertekin-Taner Liana G Apostolova Steven E Arnold Clinton T Baldwin Robert Barber Michael M Barmada Thomas Beach Gary W Beecham Duane Beekly David A Bennett Eileen H Bigio Thomas D Bird Deborah Blacker Bradley F Boeve James D Bowen Adam Boxer James R Burke Jacqueline Buros Joseph D Buxbaum Nigel J Cairns Laura B Cantwell Chuanhai Cao Chris S Carlson Regina M Carney Steven L Carroll Helena C Chui David G Clark Jason Corneveaux Carl W Cotman Paul K Crane Carlos Cruchaga Jeffrey L Cummings Philip L De Jager Charles DeCarli Steven T DeKosky F Yesim Demirci Ramon Diaz-Arrastia Malcolm Dick Beth A Dombroski Ranjan Duara William D Ellis Denis Evans Kelley M Faber Kenneth B Fallon Martin R Farlow Steven Ferris Tatiana M Foroud Matthew Frosch Douglas R Galasko Paul J Gallins Mary Ganguli Marla Gearing Daniel H Geschwind Bernardino Ghetti John R Gilbert Sid Gilman Bruno Giordani Jonathan D Glass Alison M Goate Robert C Green John H Growdon Hakon Hakonarson Ronald L Hamilton John Hardy Lindy E Harrell Elizabeth Head Lawrence S Honig Matthew J Huentelman Christine M Hulette Bradley T Hyman Gail P Jarvik Gregory A Jicha Lee-Way Jin Gyungah Jun M Ilyas Kamboh Jason Karlawish Anna Karydas John S K Kauwe Jeffrey A Kaye Nancy Kennedy Ronald Kim Edward H Koo Neil W Kowall Patricia Kramer Walter A Kukull James J Lah Eric B Larson Allan I Levey Andrew P Lieberman Oscar L Lopez Kathryn L Lunetta Wendy J Mack Daniel C Marson Eden R Martin Frank Martiniuk Deborah C Mash Eliezer Masliah Wayne C McCormick Susan M McCurry Andrew N McDavid Ann C McKee Marsel Mesulam Bruce L Miller Carol A Miller Joshua W Miller Thomas J Montine John C Morris Amanda J Myers Adam C Naj Petra Nowotny Joseph E Parisi Daniel P Perl Elaine Peskind Wayne W Poon Huntington Potter Joseph F Quinn Ashok Raj Ruchita A Rajbhandary Murray Raskind Eric M Reiman Barry Reisberg Christiane Reitz John M Ringman Erik D Roberson Ekaterina Rogaeva Roger N Rosenberg Mary Sano Andrew J Saykin Julie A Schneider Lon S Schneider William Seeley Michael L Shelanski Michael A Slifer Charles D Smith Joshua A Sonnen Salvatore Spina Peter St George-Hyslop Robert A Stern Rudolph E Tanzi John Q Trojanowski Juan C Troncoso Debby W Tsuang Vivianna M Van Deerlin Badri Narayan Vardarajan Harry V Vinters Jean Paul Vonsattel Li-San Wang Sandra Weintraub Kathleen A Welsh-Bohmer Jennifer Williamson Randall L Woltjer

Neurology 2012 Jul 20;79(3):221-8. Epub 2012 Jun 20.

Department of Neuroscience, Biostatistics Unit, Mayo Clinic Florida, Jacksonville, FL, USA.

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http://dx.doi.org/10.1212/WNL.0b013e3182605801DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3398432PMC
July 2012

Ion selectivity in channels and transporters.

J Gen Physiol 2011 May;137(5):415-26

Department of Biochemistry and Molecular Biology, Gordon Center for Integrative Sciences, University of Chicago, Chicago, IL 60637, USA.

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http://dx.doi.org/10.1085/jgp.201010577DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3082929PMC
May 2011

New shooting algorithms for transition path sampling: centering moves and varied-perturbation sizes for improved sampling.

J Chem Phys 2009 Dec;131(23):234102

Department of Chemistry, Centre for Catalysis Research and Innovation, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada.

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http://dx.doi.org/10.1063/1.3274203DOI Listing
December 2009

Solution conformation of C-linked antifreeze glycoprotein analogues and modulation of ice recrystallization.

J Am Chem Soc 2009 Nov;131(43):15745-53

Department of Chemistry, D'Iorio Hall, 10 Marie Curie, University of Ottawa, Ottawa, ON, Canada K1N 6N5.

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http://dx.doi.org/10.1021/ja904169aDOI Listing
November 2009

Analysis of the critical step in catalytic carbodiimide transformation: proton transfer from amines, phosphines, and alkynes to guanidinates, phosphaguanidinates, and propiolamidinates with Li and Al catalysts.

Inorg Chem 2008 Dec;47(24):12024-31

Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, Ontario, Canada, K1N 6N5.

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http://dx.doi.org/10.1021/ic801739aDOI Listing
December 2008

Amidolithium and amidoaluminum catalyzed synthesis of substituted guanidines: an interplay of DFT modeling and experiment.

Inorg Chem 2008 Oct 24;47(20):9660-8. Epub 2008 Sep 24.

Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, Ontario, Canada, K1N 6N5.

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http://dx.doi.org/10.1021/ic801028mDOI Listing
October 2008

Atom efficient cyclotrimerization of dimethylcyanamide catalyzed by aluminium amide: a combined experimental and theoretical investigation.

Chem Commun (Camb) 2008 Aug 20(31):3645-7. Epub 2008 Jun 20.

Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, Ottawa, Ontario, CanadaK1N 6N5.

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http://dx.doi.org/10.1039/b803732aDOI Listing
August 2008

A path sampling study of Ru-hydride-catalyzed H2 hydrogenation of ethylene.

J Am Chem Soc 2008 Jun 16;130(23):7218-9. Epub 2008 May 16.

Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, 10 Marie-Curie, Ottawa, ON, K1N 6N5 Canada.

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http://dx.doi.org/10.1021/ja802219aDOI Listing
June 2008

Generation of initial trajectories for transition path sampling of chemical reactions with ab initio molecular dynamics.

J Chem Phys 2007 Jan;126(2):024110

Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, 10 Marie-Curie, Ottawa, Ontario, K1N 6N5, Canada.

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http://dx.doi.org/10.1063/1.2424712DOI Listing
January 2007

Catalytic intermolecular direct arylation of perfluorobenzenes.

J Am Chem Soc 2006 Jul;128(27):8754-6

Center for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, 10 Marie Curie, Ottawa, Ontario, Canada K1N 6N5.

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http://dx.doi.org/10.1021/ja062509lDOI Listing
July 2006

Theoretical and synthetic investigations of carbodiimide insertions into Al-CH3 and Al-N(CH3)2 bonds.

Inorg Chem 2005 Mar;44(6):1983-91

Department of Chemistry, Carleton University, Ottawa, 1125 Colonel By Drive, Ontario, Canada K1S 5B6.

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http://dx.doi.org/10.1021/ic048501zDOI Listing
March 2005