Thomas A. Halgren

According to our database1, Thomas A. Halgren authored at least 12 papers between 1995 and 2009.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

Legend:

Book 
In proceedings 
Article 
PhD thesis 
Other 

Links

On csauthors.net:

Bibliography

2009
Identifying and Characterizing Binding Sites and Assessing Druggability.
Journal of Chemical Information and Modeling, 2009

2005
Integrated Modeling Program, Applied Chemical Theory (IMPACT).
Journal of Computational Chemistry, 2005

2002
Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests.
Journal of Computational Chemistry, 2002

1999
MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries.
Journal of Computational Chemistry, 1999

MMFF VI. MMFF94s option for energy minimization studies.
Journal of Computational Chemistry, 1999

Consensus bond-charge increments fitted to electrostatic potential or field of many compounds: Application to MMFF94 training set.
Journal of Computational Chemistry, 1999

1996
Merck molecular force field. IV. conformational energies and geometries for MMFF94.
Journal of Computational Chemistry, 1996

Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules.
Journal of Computational Chemistry, 1996

Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94.
Journal of Computational Chemistry, 1996

Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular. interactions.
Journal of Computational Chemistry, 1996

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94.
Journal of Computational Chemistry, 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.
Journal of Computational Chemistry, 1995


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