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International, National and Regional Presentations

2008

  1. J. Fetrow, "From molecular function to biological mechanism: feature analysis of protein functional sites" Indiana University School of Medicine, Center for Computational Biology and Bioinformatics, Feb 25, 2008,
  2. J. Fetrow, "Feature analysis of functional sites in proteins", Keystone Conference: Computer-Aided Drug Design, April 1 2008
  3. W. Hodge, "The One-Hole, One-Dimensional Hubbard Model at U = ∞" 2008 APS March Meeting in New Orleans, LA, March 2008.
  4. N. A. W. Holzwarth, "Simulation of Li ion diffusion near electrolyte-metal interface -- Li3PO4 and Li" 2008 APS March Meeting in New Orleans, LA, March 2008.
  5. Y. A. Du, "Li ion migration in Li3PO4 electrolytes: Effects of O vacancies and N substitutions" 213th Biannual Meeting of the Electrochemical Society in Phoenix, AZ May 18-22, 2008.
  6. N. A. W. Holzwarth, "Simulations of Li ion diffusion in the electrolyte material -- Li3PO4" Workshop on Pseudopotentials and the Quantum Theory of Materials" in Austin, TX Apr. 9-11 2008 in honor of J. R. Chelikowsky.
  7. X. Xu, "Projector Augmented Wave Formulation of Optimized Effect Potential Density Functional Theory -- PAW-OEP" 20th Annual Workshop on Recent Developments in Electronic Structure Methods at the University of Illinois at Urbana-Champaign, June 17-20, 2008.

2007

  1. A. Salam, "Molecular Quantum Electrodynamical Theory of Chiroptical Phenomena", Invited Seminar, Rowland Institute, Harvard University, Cambridge, Massachusetts, 19 April, 2007.
  2. G.B. Cook, "The role of diagnostics in evaluating initial-data sets," Invited talk, Numerical Relativity Meets 3rd Post-Newtonian Workshop, Washington University of St. Louis. February 8-11
  3. F.R Salsbury Jr, "Computational Modeling of a DNA Mismatch Repair Enzyme", Invited talk, Symposium Speaker, Biophysical Society Annual Meeting. Baltimore MD. March 3-7
  4. G. Eric Matthews, N.A.W. Holzwarth, George Martin, Briana Keeling, and Douglas Agopsowicz, "Accelerating self consistent field convergence by rubber sheeting of initial electronic wave functions.", 2007 March Meeting of the American Physical Society.
  5. Xiao Xu, Yaojun A. Du., and N. A. W. Holzwarth, "Simulated electrolyte-metal interfaces Li_3PO_4 and Li" 2007 March Meeting of the American Physical Society
  6. Yaojun A. Du., and N. A. W. Holzwarth, "Li-ion diffusion mechanisms in crystalline Li_3PO_4 electrolytes" 2007 March Meeting of the American Physical Society
  7. William Hodge, N. A. W. Holzwarth and W. C. Kerr, "Pair State Analysis of the Hubbard Hamiltonian in One-Dimension" 2007 March Meeting of the American Physical Society
  8. R. W. Alexander. "Dissecting long-range communication in methionyl-tRNA synthetase". Washington & Lee College, Chemistry department, March 22, 2007
  9. Amy Olex, "Additional limitations of the clustering validation method figure of merit", 45th ACM Southeast Conference. Winston-Salem, NC, March 23-24, 2007.
  10. Eddie Pryor, "PDBSQL: A Storage Engine for Macromolecular Data", 45th ACM Southeast Conference. Winston-Salem, NC, March 23-24, 2007.
  11. Edward Allen, "The Shuffle Index and Evaluation of Models of Signal Transduction Pathways", 45th ACM Southeast Conference. Winston-Salem, NC, March 23-24, 2007.
  12. R. W. Alexander. "Dissecting long-range communication in methionyl-tRNA synthetase". Ohio State University, Microbiology department, April 5, 2007
  13. F. R. Salsbury J., Invited talk. "Two Studies in Physics-based Modeling of Protein Dynamics and Function." CUNY, New York, New York, 20 April 2007.
  14. G.B. Cook, "Approximate Killing Vectors and Black-Hole Diagnostics," Contributed talk, 10th Eastern Gravity Meeting, Cornell University. May 31-June 1
  15. J.D. Grigsby, "Effective Potentials and Eccentric Orbits," Contributed talk, 10th Eastern Gravity Meeting, Cornell University. May 31-June 1
  16. Budiman, M.E., Knaggs, M.H., McKinney, W., Brown, C.L., Fetrow, J.S., and Alexander, R.W. "Computational and experimental dissection of enzyme allostery" 2007 Gordon Research Conference on BioOrganic Chemistry, June 10-15, 2007, Andover, NH.
  17. Xiao Xu and N. A. W. Holzwarth, "Projector Augmented Wave Formulation of Exact Exchange Density Functional Theory -- PAW-EXX", 19th Annual Workshop on Recent Developments in Electronic Structure Methods, June 13-15, 2007, Raleigh, NC.
  18. Yaojun Du and N. A. W. Holzwarth, "Li ion diffusion mechanisms in Li3PO4 electrolytes", 19th Annual Workshop on Recent Developments in Electronic Structure Methods, June 13-15, 2007, Raleigh, NC.
  19. G.B. Cook, "Approximate Killing Vectors for Computing Spin in Black-Hole Initial Data and Evolutions," Contributed talk, 18th International Conference on General Relativity & Gravitation, Sydney, Australia. July 8-13.
  20. Y. Yuan, M. Knaggs, L. Poole, J. Fetrow, and F.R. Salsbury. Structural Origins of the Peroxidatic Cysteine pKa Shift of the Tryparedoxin Peroxidase from Trypanosoma cruzi. 21st Symposium of the Protein Sociey, Boston July 21-25
  21. F. Salsbury Jr., S. Knutson, M. Ward, L. Poole and J. Fetrow. Analysis of Sulfenic Acid Posttranslational Modification Sites in Protein Structures: A Mechanism Involved in Redox Signaling.21st Symposium of the Protein Sociey, Boston July 21-25
  22. F. Salsbury Jr. Computational Studies of Long Range Communication in Proteins. University of Delaware, Department of Chemistry, Invited Colloquium Speaker, September 14th
  23. N. Babladelis, and R. W. Alexander,Symposium on RNA Biology VII, October 19-20, 2007, Chapel Hill, NC. “Computational and experimental dissection of tRNA aminoacylation.”
  24. S. J. Thomas, W. H. Turkett Jr., F. R. Salsbury Jr., S. T. Knutson, L. B. Poole and J. S. Fetrow, Analysis and Characterization of Reactive Cysteines in Protein Structures and Within Cellular Signal Transduction Networks. Microsoft eScience Workskop at RENCI. Chapel Hill, NC, October 21-23
  25. R. W. Alexander, Southeast Regional Meeting of the American Chemical Society, October 24-27, 2007, Greenville, SC. “Computational and experimental dissection of tRNA aminoacylation.”
  26. R. W. Alexander, 22nd tRNA Workshop, November 1-6, 2007, Uppsala, Sweden “Computational and experimental dissection of ARS:tRNA interaction networks”
  27. N. A. W. Holzwarth "Simulations of Li ion diffusion in the electrolyte Li3PO4", SESAPS, Nashville, TN, November 9, 2007.

2006

  1. J.S. Fetrow and D.J. John. Bioinformatics and computing curriculum: A new model for interdisciplinary courses. SIGCSE 2006 Houston TX, March 1-5
  2. R. W. Alexander. "Dissecting long-range communication in methionyl-tRNA synthetase". University of Delaware, Chemistry & Biochemistry Department, March 6, 2006
  3. R. W. Alexander. "Dissecting long-range communication in methionyl-tRNA synthetase". Johns Hopkins University, Chemistry Department, March 7, 2006
  4. Y. Abraham and N.A.W. Holzwarth. "Surface electronic structure of H/Li(110) -- an application of the semi-infinite method," 2006 APS March Meeting, Baltimore, MD. March 13
  5. P. Tang and N. A. W. Holzwarth "Comparison of the electronic structures of four crystalline phases of FePO_4" 2006 APS March Meeting, Baltimore, MD. March 15
  6. W. B. Hodge, N. A. W. Holzwarth and W. C. Kerr "Pair State Analysis of the Hubbard Hamiltonian in One-Dimension" 2006 APS March Meeting, Baltimore, MD. March 15
  7. G.B. Cook, "Status of Initial Data for Binary Black Hole Collisions" 2006 APS April Meeting Dallas, Texas. April 23.
  8. A. Salam. "Rotating Wave Approximation Calculation of Circular Dichroism". 3th South East Theoretical Chemistry Association Meeting, Emory University, Atlanta, Georgia, May 20.
  9. G.B. Cook, "Circular Orbits and Spin in Black-Hole Initial Data," Numerical Relativity Seminar at the California Institute for Technolocy, Pasadena, CA. June 7.
  10. M.H. Knaggs., Y. Yuan, L. B. Poole, F. R. Salsbury and J. S. Fetrow. Active site asymmetry in typical and atypical peroxiredoxin dimers, 2006 Gordon Research Conference on Thiol-Based Redox Signaling June 18-24
  11. F.R. Salsbury Jr., S. T. Knutson, L. B. Poole, and J. S. Fetrow, Methods to Identify Cysteines Modifiable to Sulfenic Acid in Proteins, 2006 Gordon Research Conference on Thiol-Based Redox Signaling, June 18-24
  12. N. A. W. Holzwarth,“State of the art, developments and perspectives of electronic structure calculations in the frame of the Projector Augmented-Wave (PAW) method" Invited talk, Lyon, France, 12-14 June 2006.
  13. Ping Tang, Y. Du, X. Xu, and N. A. W. Holzwarth. “Electronic Structures of Four Crystalline Phases of FePO4.” 8th Annual Workshop on Recent Developments in Electronic Structure Methods, Ohio State University, 22-25 June 2006.
  14. Y. Du, X. Xu and N. A. W. Holzwarth. “Li-ion Diffusion Mechanisms in g-Li3PO4 Electrolytes.” 8th Annual Workshop on Recent Developments in Electronic Structure Methods, Ohio State University, 22-25 June 2006.
  15. P. R. Anderson, M. Binkley, H. Calderon, W. A. Hiscock, E. Mottola, and R. Vaulin, "Effects of quantized fields on the spacetime geometries of static spherically symmetric black holes."Eleventh Marcel Grossmann Meeting, Berlin, July 2006
  16. G.B. Cook, "Circular Orbits and Spin in Black-Hole Initial Data," Gravity Theory Seminar at the University of Maryland. September 29.
  17. Budiman, M.E., Knaggs, M.H., Fetrow, J.S., and Alexander, R.W. "Using molecular dynamics to predict communication networks in methionyl-tRNA synthetase" 2006 International Conference of Aminoacyl-tRNA Synthetases, October 1-6, 2006, San Diego, CA.
  18. F.R Salsbury Jr, "Computational Modeling of DNA Repair Enzymes", Invited talk, Carolina Biophysics Symposium. Raleigh, NC. November 1-3
  19. Y. Yuan, M. H. Knaggs, L. B. Poole, J. S. Fetrow, and F. R. Salsbury Jr. "Electrostatic Analysis of pKa Shifts and Oligomerization effects in Tryparedoxin Peroxidase"Carolina Biophysics Symposium. Raleigh, NC. November 1-3
  20. J .S. Fetrow "Structure, dynamics, and redox signaling from bacteria to eukaryotes:�the peroxiredoxin protein family" University of Richmond.
  21. R. W. Alexander. "Dissecting long-range communication in methionyl-tRNA synthetase". UNC-Chapel Hill, Chemistry department, November 8, 2006
  22. G.B. Cook, "Inspiral, merger and ring-down of equal-mass black-hole binaries," Physics Department Colloquium, North Carolina State University, Raleigh, NC. November 20.

2005

  1. F. R. Salsbury, Jr., S. A. Knutson, L. A. Poole and J. S. Fetrow. Electrostatic Calculation of pKa Shifts in Proteins. 2005 Biophysical Society Meeting, Long Beach, CA
  2. Paul Anderson. Asymptotic Behavior of the Stress-Energy Tensor for Scalar Fields in the Boulware State in Schwarzschild Spacetimes. 8th Eastern Gravity Meeting, Winston-Salem, March 18-19, 2005
  3. G.B. Cook. Black-Hole Binary Initial Data. 8th Eastern Gravity Meeting, held in Winston-Salem on March 18-19, 2005
  4. Matthew Caudill. Testing the Black Hole's Spin in Black-Hole Binary Initial Data. 8th Eastern Gravity Meeting, Winston-Salem, March 18-19, 2005
  5. Jason Grigsby. Are We Finding Circular Orbits? 8th Eastern Gravity Meeting, Winston-Salem, March 18-19, 2005
  6. Yonas Abraham and N. A. W. Holzwarth A method for calculating surface electronic structures using semi-infinite boundary conditions, March APS 2005 Meeting, Los Angeles
  7. N. A. W. Holzwarth, P. Tang, F. R. Salsbury, Jr., and J. Qualls. The electronic structure of zeta-BEDT-TTF PF6; a comparison of self-consistent field and Hubbard model analyses., March APS 2005 Meeting, Los Angeles
  8. P. Tang and N. A. W. Holzwarth Comparison of the electronic structures of four crystalline forms of FePO4. March APS 2005 Meeting, Los Angeles
  9. Paul Anderson. Infrared efects on the stress-energy of static black holes. Black Holes V meeting, Banff, Canadar, May 14-17, 2005
  10. G.B. Cook. Black-Hole Binary Initial Data. Frontiers of Gravitational Wave Physics. Yukawa Institute for Theoretical Physics, Kyoto University, Japan. July 2005
  11. G.B. Cook. Getting the Spin Right In Black-Hole Binaries. Post-YKIS2005 Scientific Program on Gravity and Cosmology. Yukawa Institute for Theoretical Physics, Kyoto University, Japan, July 2005
  12. M. H. Knaggs, F. R. Salsbury, Jr., M. H. Edgell, and J. S. Fetrow. Insights into early events in CheY relaxation from active to inactive form from MD simulation. Protein Society National Meeting, August 2005
  13. R. W. Alexander. "Dissecting long-range communication in methionyl-tRNA synthetase". NC State University, Biochemistry department, September 22, 2005
  14. G.B. Cook. Black-Hole Binary Initial Data: Getting the Spin Right. CTA Seminar on Theoretical Astrophysics and General Relativity, University of Illinois at Urbana-Champaign, Oct. 2005
  15. G.B. Cook. Black-Hole Binary Initial Data: Getting the Spin Right. Numerical Relativity 2005: Compact Binaries. NASA Goddard Space Flight Center, Nov. 2005
  16. A. Salam, “On the Interaction of Circularly Polarized Light With Chiral Molecules: A Rotating- Wave Approximation Study”. Invited Seminar , Department of Applied Chemistry, Osaka University, Osaka, Japan on 26 December, 2005.

2004

  1. S. W. Paine and A. Salam. Computational Study of Tautomerism in Hydroxycyclopropenone. Abstract accepted and poster presented at 44th Sanibel Symposium on Atomic, Molecular, Biophysical and Condensed Matter Theory, St. Augustine, FL, 28 Feb - 5 Mar, 2004
  2. A. Salam, “Recent Theoretical Studies of Molecular Chirality”, Invited Departmental Seminar at Department of Biological and Chemical Sciences, University of the West Indies, Cave Hill Campus, PO Box 64, Bridgetown, Barbados, 10 Mar, 2004.
  3. F.R. Salsbury, Jr., and J. Hill. Developments in Local and Nonlocal Functionals in Magnetic Field Density Functional Theory. American Physical Society Spring Meeting, Montreal, Canada, March 2004
  4. M. J. Rave and W. C. Kerr. Exact calculation of Berry's phase for an electron in a simple 1-D System. BAPS 49, 1431 (2004) American Physical Society Spring Meeting, Montreal, March 2004
  5. W. B. Hodge, N. A. W. Holzwarth, W. C. Kerr. Pair State Analysis of the Hubbard Hamiltonian in One-Dimension. BAPS 49, 257 (2004) American Physical Society Spring Meeting, Montreal, March 2004
  6. F. R. Salsbury, Jr., and M. S. Lee. Constant-pH Molecular dynamics: Principles and Applications. American Physical Society Spring Meeting, Montreal, March 2004
  7. E. Bayram, P. Santago II, R. Harris, Y.D. Xiao, J.C. Aaron, J.D. Schmitt. Genetic Algorithms and Self-Organizing Maps: A Powerful Combination for Modeling Complex QSAR and QSPR Problems. The 227th American Chemical Society National Meeting, 2004
  8. J.D. Schmitt, R. Harris; E. Bayram, Y.D. Xiao, P. Santago II. Coupling Feature Reduction with Self-Organizing Maps for Drug Discovery. The 227th American Chemical Society National Meeting, 2004
  9. Y.D. Xiao, E. Bayram, R. Harris, P. Santago II, J.D. Schmitt. Use of Simulated Annealing with Supervised Self-Organizing Maps for QSAR and QSPR Studies. The 227th American Chemical Society National Meeting, 2004
  10. K. Drotschmann, J. E. Clodfelter, R. P. Topping and F. R. Salsbury, Jr. Separation of function mutants in MutS homologs uncouple cell death from cell survival. American Association for Cancer Research National Meeting, March 2004
  11. A. Salam, “Recent Semi-Classical and Quantum Electrodynamical Studies of Molecular Chirality”, Invited Departmental Seminar at Department of Chemistry, University of Tennessee, Knoxville, Tennessee, 2 July, 2004.
  12. S. A. Knutson, F. R. Salsbury, Jr., L. A. Poole, and J. S. Fetrow. Sequence, Structure, and Electrostatic Analysis of Sites of Cysteine Sulfenic Acid Modification in Proteins. 2004 Gordon Research Conference, Enzymes, Coenzymes, & Metabolic Pathways
  13. Paul Anderson. Asymptotic Behavior of the Stress-Energy Tensor for Scalar Fields in the Boulware State in Schwarzschild Spacetimes. Talk given at the 14th Midwest Relativity Meeting held in Milwaukee on Oct. 15-16, 2004
  14. F. R. Salsbury, Jr. Constant-pH Molecular Dynamics. Invited Seminar: Old Dominion University Department of Chemistry, October 2004

2003

  1. F. R. Salsbury, Jr. and M. S. Lee. Macromolecular Simulations with New Generalized Born Methods. American Physical Society National Meeting, Austin TX, March 2003
  2. M. J. Rave and W. C. Kerr. Berry Phase Effects in a Generalized Kronig-Penney Model. BAPS 48, 272 (2003). American Physical Society National Meeting, Austin TX, March 2003
  3. G. Lei, S. N. Kerr, W. C. Kerr. Propagation of Nonlinear Schroedinger Solitons in an Electron-Phonon System. BAPS 48, 276 (2003). American Physical Society National Meeting, Austin TX, March 2003
  4. M. S. Lee, F. R. Salsbury, Jr., C. L. Brooks, III. New trends in generalized Born implicit solvent methods. American Chemical Society National Meeting, March 2003
  5. R. Swofford. Using C-H and O-H overtone spectra to evaluate models of bond dissociation. SouthEast Theoretical Chemists Association, annual meeting, Clemson University, May 2003
  6. Gregory B. Cook. Generating Initial Data for Interacting Compact Binaries. Gravitational Interaction of Compact Objects, Kavli Institute for Theoretical Physics, Santa Barbara CA, May 2003
  7. Gregory B. Cook. Generating Binary Black Hole Initial Data. Numerical Relativity Seminar, California Institute of Technology, May 2003
  8. R. Swofford. Studying Bond Strengths using overtone spectroscopy and Computational Models. Chemistry Department Seminar, UNC-Wilmington, September, 2003
  9. R. Swofford. C-H overtones and Computed potenetial energy surfaces: New insights into bond strengths. SouthEast Regional Meeting of the American Chemical Society, Atlanta, November 2003

2002

  1. S. N. Kerr, G. Lei, W. C. Kerr. Reusable C++ Code for an Electron-Phonon Simulation. OOPSLA '02 Companion: Conference on Object-Oriented Programming, Systems, Languages, and Applications, 4-8 November 2002, Seattle WA, pp. 74-75
  2. G. Lei, S. N. Kerr, and W. C. KerrComputer Simulation of Disordered Electron-Phonon Systems.” American Physical Society, Indianapolis, IN, March 2002.
  3. W C Kerr, and A J Graham, "Nucleation Rates in an Extended System with a Symmetric Local Potential" American Physical Society, Indianapolis, IN, March 2002.

2001

  1. N. A. W. Holzwarth, The Structure of an Oxygen Vacancy in Crystalline CaMo4., March 2001 American Physical Society, Seattle, WA, March 12-16, 2001.
  2. G Lei, W C Kerr, D Marshburn ,Interaction of Sine-Gordon Solitons with Impurities. March 2001 Meeting of the American Physical Society, Seattle, WA, March 12-16, 2001.
  3. Y. Abrams and N. A. W. Holzwarth, The Electronic Structure ofOxygen Related Defects in PbWO4 and CaMoO4 Crystals, 13th Annual Workshop of Recent Developments in Electronic Structure Algorithms, Princeton, NJ, 15-18 June 2001.
  4. P. Tang and N. A. W. Holzwarth, Comparison of the Electronic Structure of Three Phases of the Organic Conducting Material (BEDT-TTF)PF6. 13th Annual Workshop of Recent Developments in Electronic Structure Algorithms, Princeton, NJ, 15-18 June 2001.
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