Arnold T. Hagler

发表

Chemical Structure Similarity Search for Ligand-based Virtual Screening: Methods and Computational Resources.

Xin Yan, Zhihong Liu, Jun Xu, 2016, Current drug targets.

Applications of the Adiabatic Connection Method to Conformational Equilibria and Reactions Involving Formic Acid

Arnold T. Hagler, Dennis R. Salahub, Jan W. Andzelm, 1995, Comput. Chem..

On the functional representation of bond energy functions

Arnold T. Hagler, Uri Dinur, A. Hagler, 1994, J. Comput. Chem..

Force field studies of cholesterol and cholesteryl acetate crystals and cholesterol–cholesterol intermolecular interactions

Terry R. Stouch, Arnold T. Hagler, Jörg-Rüdiger Hill, 1995, J. Comput. Chem..

New combining rules for rare gas van der waals parameters

Arnold T. Hagler, Marvin Waldman, A. Hagler, 1993, J. Comput. Chem..

A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment

Arnold T. Hagler, Dennis R. Salahub, Suzanne W. Sirois, 1997, J. Comput. Chem..

Allosteric mechanisms of nuclear receptors: insights from computational simulations

Arnold T. Hagler, David J. Osguthorpe, Jonathan A. G. Mackinnon, 2014, Molecular and Cellular Endocrinology.

Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds

Ming-Jing Hwang, Arnold T. Hagler, Thomas P. Stockfisch, 1998, J. Comput. Chem..

Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds

Ming-Jing Hwang, Haiying Li, Arnold T. Hagler, 2001, J. Comput. Chem..

Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules

Ming-Jing Hwang, Arnold T. Hagler, Marvin Waldman, 1994, J. Comput. Chem..

Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics

Arnold T. Hagler, A. Hagler, 2018, Journal of Computer-Aided Molecular Design.

The effects of solvent screening in quantum mechanical calculations in protein systems

Kim K. Baldridge, Arnold T. Hagler, R. Fine, 1994, J. Comput. Chem..

Discovery of New Selective Human Aldose Reductase Inhibitors through Virtual Screening Multiple Binding Pocket Conformations

Ling Wang, Jun Xu, Arnold T. Hagler, 2013, J. Chem. Inf. Model..

Geometry‐dependent atomic charges: Methodology and application to alkanes, aldehydes, ketones, and amides

Arnold T. Hagler, U. Dinur, A. Hagler, 1995, J. Comput. Chem..

Derivation of Class II Force Fields. 7. Nonbonded Force Field Parameters for Organic Compounds

Arnold T. Hagler, Thomas S. Thacher, Carl S. Ewig, 1999 .

Computer simulation of the conformational properties of oligopeptides. Comparison of theoretical methods and analysis of experimental results

Arnold T. Hagler, J. M. Becker, P. S. Stern, 1979 .

Urey-Bradley force field, valence force field, and ab initio study of intramolecular forces in tri-tert-butylmethane and isobutane

Arnold T. Hagler, Shneior Lifson, S. Lifson, 1979 .

COMPUTER SIMULATION OF THE CONFORMATIONAL PROPERTIES OF OLIGOPEPTIDES. COMPARISON OF THEORETICAL METHODS AND ANALYSIS OF EXPERIMENTAL RESULTS

Arnold T. Hagler, J. M. Becker, P. S. Stern, 1979 .

Derivation of Class II Force Fields. 2. Derivation and Characterization of a Class II Force Field, CFF93, for the Alkyl Functional Group and Alkane Molecules

Ming-Jing Hwang, Arnold T. Hagler, A. Hagler, 1994 .

Crystal packing, hydrogen bonding, and the effect of crystal forces on molecular conformation

Arnold T. Hagler, A. Hagler, P. Dauber, 1980 .

The Role of Energy Minimization in Simulation Strategies of Biomolecular Systems

Arnold T. Hagler, A. Hagler, D. Mackay, 1989 .

Derivation of Class II Force Fields. 4. van der Waals Parameters of Alkali Metal Cations and Halide Anions

Ming-Jing Hwang, Arnold T. Hagler, Marvin Waldman, 1997 .

On the use of quantum energy surfaces in the derivation of molecular force fields

Arnold T. Hagler, A. Hagler, C. S. Ewig, 1994 .

Derivation of Class II Force Fields. III. Characterization of a Quantum Force Field for Alkanes

Ming-Jing Hwang, Arnold T. Hagler, Thomas P. Stockfisch, 1994 .

Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds

Ming-Jing Hwang, Arnold T. Hagler, Thomas P. Stockfisch, 1998, J. Comput. Chem..

Direct evaluation of nonbonding interactions from ab initio calculations

Arnold T. Hagler, Uri Dinur, 1989 .

Ab Initio Calculations on Small Molecule Analogs of Polycarbonates

Arnold T. Hagler, Huai Sun, A. Hagler, 1995 .

An ab Initio CFF93 All-Atom Force Field for Polycarbonates

Arnold T. Hagler, Huai Sun, A. Hagler, 1994 .

Design of Peptide Analogs: Theoretical Simulation of Conformation, Energetics, and Dynamics

Arnold T. Hagler, A. Hagler, J. Rivier, 1984 .

Application of sensitivity analysis to the establishment of intermolecular potential functions

Arnold T. Hagler, Thomas S. Thacher, Herschel Rabitz, 1991 .

Ab initio studies of lipid model species. 1. Dimethyl phosphate and methyl propyl phosphate anions

Terry R. Stouch, Arnold T. Hagler, Congxin Liang, 1993 .

New Approaches to Empirical Force Fields

Arnold T. Hagler, Uri Dinur, A. Hagler, 2007 .

Simulations of lipid crystals: Characterization of potential energy functions and parameters for lecithin molecules

Keith B. Ward, Terry R. Stouch, Arnold T. Hagler, 1991 .