Thomas A. Halgren

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2009 J jnl
Identifying and Characterizing Binding Sites and Assessing Druggability.
J. Chem. Inf. Model.
Thomas A. Halgren
2005 J jnl
Integrated Modeling Program, Applied Chemical Theory (IMPACT).
J. Comput. Chem.
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
2002 J jnl
Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests.
J. Comput. Chem.
George A. Kaminski, Harry A. Stern, Bruce J. Berne, Richard A. Friesner, Yixiang X. Cao, Robert B. Murphy, Ruhong Zhou, Thomas A. Halgren
1999 J jnl
Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set.
J. Comput. Chem.
Bruce L. Bush, Christopher I. Bayly, Thomas A. Halgren
1999 J jnl
MMFF VI. MMFF94s option for energy minimization studies.
J. Comput. Chem.
Thomas A. Halgren
1999 J jnl
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.
Thomas A. Halgren
1996 J jnl
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94.
J. Comput. Chem.
Thomas A. Halgren
1996 J jnl
Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular. interactions.
J. Comput. Chem.
Thomas A. Halgren
1996 J jnl
Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94.
J. Comput. Chem.
Thomas A. Halgren
1996 J jnl
Merck molecular force field. IV. conformational energies and geometries for MMFF94.
J. Comput. Chem.
Thomas A. Halgren, Robert B. Nachbar
1996 J jnl
Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules.
J. Comput. Chem.
Thomas A. Halgren
1995 J jnl
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.
Alain St.-Amant, Wendy D. Cornell, Peter A. Kollman, Thomas A. Halgren