Nigel Moriarty publications

2009

Moriarty NW, Grosse-Kunstleve RW, Adams PD: electronic Ligand Builder and Optimization Workbench (eLBOW): a tool for ligand coordinate and restraint generation. Acta Cryst. 2009, D65:1074-1080.

Terwilliger TC, Adams PD, Read RJ, McCoy AJ, Moriarty NW, Grosse-Kunstleve RW, Afonine PV, Zwart PH, Hung L-W: Decision-making in structure solution using Bayesian estimates of map quality: the PHENIX AutoSol wizard. Acta Cryst. 2009, D65:582-601.

2008

Terwilliger TC, Grosse-Kunstleve RW, Afonine PV, Moriarty NW, Adams PD, Read RJ, Zwart PH, Hung LW: Iterative-build OMIT maps: map improvement by iterative model building and refinement without model bias. Acta Cryst. 2008, D64:515-524.

Zwart PH, Afonine PV, Grosse-Kunstleve RW, Hung L-W, Ioerger TR, McCoy AJ, McKee E, Moriarty NW, Read RJ, Sacchettini JC, Sauter NK, Storoni LC, Terwilliger TC, Adams PD: Automated Structure Solution with the PHENIX Suite. Methods in Molecular Biology 2008, 426:419-435.

Terwilliger TC, Grosse-Kunstleve RW, Afonine PV, Moriarty NW, Zwart PH, Hung LW, Read RJ, Adams PD: Iterative model building, structure refinement and density modification with the PHENIX AutoBuild wizard. Acta Cryst. 2008, D64:61-69.

2007

Adams PD, Afonine, PV, Grosse-Kunstleve RW, Moriarty NW, Sauter NK, Zwart PH, Gopal K, Ioerger TR, Kanbi L, McKee E, Pai RK, Hung L-W, Radhakannan T, McCoy AJ, Read RJ, Storoni LC, Romo TD, Sacchettini JC, Terwilliger TC: Automated structure determination with Phenix. In Evolving Methods for Macromolecular Crystallography. Read RJ and Sussman JL, Eds., Springer, Dordrecht, The Netherlands. 2007, 101-109.

Terwilliger TC, Grosse-Kunstleve RW, Afonine PV, Adams PD, Moriarty NW, Zwart P, Read RJ, Turk D, Hung LW: Interpretation of ensembles created by multiple iterative rebuilding of macromolecular models. Acta Cryst. 2007, D63:597-610.

Terwilliger TC, Adams PD, Moriarty NW, Cohn JD: Ligand identification using electron-density map correlations. Acta Cryst. 2007, D63:101-107.

2006

Terwilliger TC, Klei H, Adams PD, Moriarty NW, Cohn JD: Automated ligand fitting by core-fragment fitting and extension into density. Acta Cryst. D62, 915-922.

2004

Adams PD, Gopal K, Grosse-Kunstleve RW, Hung L-W, Ioerger TR, McCoy AJ, Moriarty NW, Pai RK, Read RJ, Romo TD, Sacchettini JC, Sauter NK, Storoni LC, Terwilliger TC: Recent developments in the PHENIX software for automated crystallographic structure determination. J. Synchrotron Rad. 2004, 11:53-55.

2003

Shaheen R. Tonse, Nigel W. Moriarty, Michael Frenklach, and Nancy J. Brown. Computational Economy Improvements in PRISM. International Journal of Chemical Kinetics, 2003, 35:438-452.

2002

Adams PD, Grosse-Kunstleve RW, Hung L-W, Ioerger TR, McCoy AJ, Moriarty NW, Read RJ, Sacchettini JC, Sauter NK, Terwilliger TC: PHENIX: building new software for automated crystallographic structure determination Acta Cryst. 2002, D58:1948-1954.

Grosse-Kunstleve RW, Sauter NK, Moriarty NW, Adams PD: The Computational Crystallography Toolbox: crystallographic algorithms in a reusable software framework J. Appl. Cryst. 2002, 35:126-136.

2001

Xénophon Krokidis, Nigel W. Moriarty, William A. Lester Jr. and Michael Frenklach. A Quantum Monte Carlo Study of Energy Differences in C₄H₃ and C₄H₅ Isomers. International Journal of Chemical Kinetics, 2001, 33:808-820.

2000

Nigel W. Moriarty and Michael Frenklach. Ab initio study of napthalene formation by addition of vinylacetylene to phenyl. Proceedings of the Combustion Institute 2000, 28:2563-2568.

Hai Wang, Alexander Laskin, Nigel W. Moriarty and Michael Frenklach. On unimolecular decomposition of phenyl radical. Proceedings of the Combustion Institute 2000, 28:1545-1555.

1999

Xénophon Krokidis, Nigel W. Moriarty, William A. Lester Jr. and Michael Frenklach. Progargyl: An electron localization function study. Chemical Physics Letters 1999, 314:541-549.

Nigel W. Moriarty, Nancy J. Brown and Michael Frenklach. Hydrogen migration in the phenylethen-2-yl radical. Journal of Physical Chemistry A. 1999, 103:7127-7135.

Shaheen R. Tonse, Nigel W. Moriarty, Nancy J. Brown and Michael Frenklach. PRISM: Piecewise Reusable Implementation of Solution Mapping. An economical strategy for chemical kinetics. Israel Journal of Chemistry 1999, 39:97-106.

1998

Michael Frenklach, Nigel W. Moriarty and Nancy J. Brown. Hydrogen migration in polyaromatic growth. Proceedings of the Combustion Institute 1998, 27:1655-1661.

Nigel W. Moriarty, Roland Lindh and Gunnar Karlström. Tetramethylene: A CASPT2 study. Chemical Physics Letters 1998, 289:442-450.

1997

Nigel W. Moriarty and Gunnar Karlström. Electric field gradients of water in water. A combined quantum chemical and statistical mechanical treatment. Chemical Physics Letters 1997 279:372-376.

Nigel W. Moriarty and Gunnar Karlström. Geometry optimization of a water molecule in water. A combined quantum chemical and statistical mechanical treatment. Journal of Chemical Physics 1997, 106:6470-6474.

1996

Nigel W. Moriarty and Gunnar Karlström. Electronic polarization of a water molecule in water. A combined quantum chemical and statistical mechanical treatment. Journal of Physical Chemistry 1996 100:17791-17796.

Eric Magnusson and Nigel W. Moriarty. Binding patterns in single-ligand complexes of NH₃, H₂O, OH^-, and F^- with first series transition metals. Inorganic Chemistry 1996 35:5711-5719.

1993

Eric Magnusson and Nigel W. Moriarty. Computational convergence of electronic structure calculations of transition metal ligand complexes. Journal of Computational Chemistry 1993 14:961-969.

1992

Nigel W. Moriarty and Philip V. Smith. The chemisorption of NH₃ on the Si(100) surface. Surface Science 1992 265:168-174.