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ORCIDThomas A. Halgren
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Journal Articles
- 2009
[j12]Thomas A. Halgren:
Identifying and Characterizing Binding Sites and Assessing Druggability. J. Chem. Inf. Model. 49(2): 377-389 (2009)- 2005
- [j11]Jay L. Banks, Hege S. Beard, Yixiang X. Cao, Art E. Cho, Wolfgang Damm, Ramy Farid, Anthony K. Felts, Thomas A. Halgren, Daniel T. Mainz, Jon R. Maple, Robert B. Murphy, Dean M. Philipp, Matthew P. Repasky, Linda Yu Zhang, Bruce J. Berne, Richard A. Friesner, Emilio Gallicchio, Ronald M. Levy:
Integrated Modeling Program, Applied Chemical Theory (IMPACT). J. Comput. Chem. 26(16): 1752-1780 (2005) - 2002
- [j10]George A. Kaminski, Harry A. Stern, Bruce J. Berne, Richard A. Friesner, Yixiang X. Cao, Robert B. Murphy, Ruhong Zhou
, Thomas A. Halgren:
Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests. J. Comput. Chem. 23(16): 1515-1531 (2002) - 1999
- [j9]Thomas A. Halgren:
MMFF VI. MMFF94s option for energy minimization studies. J. Comput. Chem. 20(7): 720-729 (1999) - [j8]Thomas A. Halgren:
MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries. J. Comput. Chem. 20(7): 730-748 (1999) - [j7]Bruce L. Bush, Christopher I. Bayly, Thomas A. Halgren:
Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set. J. Comput. Chem. 20(14): 1495-1516 (1999) - 1996
- [j6]Thomas A. Halgren:
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 17(5-6): 490-519 (1996) - [j5]Thomas A. Halgren:
Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular. interactions. J. Comput. Chem. 17(5-6): 520-552 (1996) - [j4]Thomas A. Halgren:
Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94. J. Comput. Chem. 17(5-6): 553-586 (1996) - [j3]Thomas A. Halgren, Robert B. Nachbar:
Merck molecular force field. IV. conformational energies and geometries for MMFF94. J. Comput. Chem. 17(5-6): 587-615 (1996) - [j2]Thomas A. Halgren:
Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules. J. Comput. Chem. 17(5-6): 616-641 (1996) - 1995
- [j1]Alain St.-Amant, Wendy D. Cornell, Peter A. Kollman, Thomas A. Halgren:
Calculation of Molecular Geometries, Relative Conformational Energies, Dipole Moments, and Molecular Electrostatic Potential Fitted Charges of Small Organic Molecules of Biochemical Interest by Density Function Theory. J. Comput. Chem. 16(12): 1483-1506 (1995)
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