Thomas A. Halgren

According to our database, Thomas A. Halgren authored at least 12 papers between 1995 and 2009.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2009

Identifying and Characterizing Binding Sites and Assessing Druggability.

Thomas A. Halgren

J. Chem. Inf. Model., 2009

2005

Integrated Modeling Program, Applied Chemical Theory (IMPACT).

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

J. Comput. Chem., 2005

2002

Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests.

George A. Kaminski, Harry A. Stern, Bruce J. Berne, Richard A. Friesner, Yixiang X. Cao, Robert B. Murphy, Ruhong Zhou, Thomas A. Halgren

J. Comput. Chem., 2002

1999

MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries.

Thomas A. Halgren

J. Comput. Chem., 1999

MMFF VI. MMFF94s option for energy minimization studies.

Thomas A. Halgren

J. Comput. Chem., 1999

Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set.

Bruce L. Bush, Christopher I. Bayly, Thomas A. Halgren

J. Comput. Chem., 1999

1996

Merck molecular force field. IV. conformational energies and geometries for MMFF94.

Thomas A. Halgren, Robert B. Nachbar

J. Comput. Chem., 1996

Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules.

Thomas A. Halgren

J. Comput. Chem., 1996

Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94.

Thomas A. Halgren

J. Comput. Chem., 1996

Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular. interactions.

Thomas A. Halgren

J. Comput. Chem., 1996

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94.

Thomas A. Halgren

J. Comput. Chem., 1996

1995

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.

Alain St.-Amant, Wendy D. Cornell, Peter A. Kollman, Thomas A. Halgren

J. Comput. Chem., 1995