Arnold T. Hagler

14 papers Journal 14
YearRankTypeTitle / Venue / Authors
2019 J jnl
Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?
J. Comput. Aided Mol. Des.
Pnina Dauber-Osguthorpe, Arnold T. Hagler
2019 J jnl
Force field development phase II: Relaxation of physics-based criteria... or inclusion of more rigorous physics into the representation of molecular energetics.
J. Comput. Aided Mol. Des.
Arnold T. Hagler
2013 J jnl
Discovery of New Selective Human Aldose Reductase Inhibitors through Virtual Screening Multiple Binding Pocket Conformations.
J. Chem. Inf. Model.
Ling Wang, Qiong Gu, Xuehua Zheng, Jiming Ye, Zhihong Liu, Jiabo Li, Xiaopeng Hu, Arnold T. Hagler, Jun Xu
2012 J jnl
On the Value of Homology Models for Virtual Screening: Discovering hCXCR3 Antagonists by Pharmacophore-Based and Structure-Based Approaches.
J. Chem. Inf. Model.
Dane Huang, Qiong Gu, Hu Ge, Jiming Ye, Noeris K. Salam, Arnold T. Hagler, Hongzhuan Chen, Jun Xu
2001 J jnl
Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds.
J. Comput. Chem.
Carl S. Ewig, Rajiv Berry, Uri Dinur, Jörg-Rüdiger Hill, Ming-Jing Hwang, Haiying Li, Chris Liang, Jon Maple, Zhengwei Peng, Thomas P. Stockfisch, Thomas S. Thacher, Lisa Yan, Xiangshan Ni, Arnold T. Hagler
1998 J jnl
Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds.
J. Comput. Chem.
J. R. Maple, Ming-Jing Hwang, Karl James Jalkanen, Thomas P. Stockfisch, Arnold T. Hagler
1997 J jnl
A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment.
J. Comput. Chem.
T. Nguyen Dzung, Andrew C. Scheiner, Jan W. Andzelm, Suzanne W. Sirois, Dennis R. Salahub, Arnold T. Hagler
1995 J jnl
Applications of the Adiabatic Connection Method to Conformational Equilibria and Reactions Involving Formic Acid.
Comput. Chem.
Jan W. Andzelm, T. Nguyen Dzung, Rolf Eggenberger, Dennis R. Salahub, Arnold T. Hagler
1995 J jnl
Force Field Studies of Cholesterol and Chelesteryl Acetate Crystals and Cholesterol-Cholesterol Intermolecular Interactions.
J. Comput. Chem.
Congxin Liang, Liqun Yan, Jörg-Rüdiger Hill, Carl S. Ewig, Terry R. Stouch, Arnold T. Hagler
1995 J jnl
Geomerty-Dependent Atomic Charges: Methodology and Application to Alkanes, Aldehydes, Ketones, and Amides.
J. Comput. Chem.
U. Dinur, Arnold T. Hagler
1994 J jnl
Derication of Class II Force Fields. I. Methology and Quantum Force Field for the Alkyl Functional Group and Alkane Molecules.
J. Comput. Chem.
J. R. Maple, Ming-Jing Hwang, Thomas P. Stockfisch, Uri Dinur, Marvin Waldman, Carl S. Ewig, Arnold T. Hagler
1994 J jnl
On the FUnctional Representation of Bond Energy Functions.
J. Comput. Chem.
Uri Dinur, Arnold T. Hagler
1994 J jnl
The Effects of Solvent Screening in Quantum Mechanical Calculations in Protein Systems.
J. Comput. Chem.
Kim K. Baldridge, R. Fine, Arnold T. Hagler
1993 J jnl
New combining rules for rare gas van der waals parameters.
J. Comput. Chem.
Marvin Waldman, Arnold T. Hagler