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)

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of 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. III. Molecular geometries and vibrational frequencies for MMFF94. - Thomas A. Halgren (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. IV. conformational energies and geometries for MMFF94. - Thomas A. Halgren; Robert B. Nachbar (J. Comput. Chem., 1996)

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)

MMFF VI. MMFF94s option for energy minimization studies. - Thomas A. Halgren (J. Comput. Chem., 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)

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)

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; et al. (J. Comput. Chem., 2005)

Identifying and Characterizing Binding Sites and Assessing Druggability. - Thomas A. Halgren (J. Chem. Inf. Model., 2009)