A. Hagler

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Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 1. Carboxylic acids, amides, and the C:O.cntdot..cntdot..cntdot.H- hydrogen bonds

S. Lifson, A. Hagler, P. Dauber, 1979 .

CONSISTENT FORCE FIELD STUDIES OF INTERMOLECULAR FORCES IN HYDROGEN-BONDED CRYSTALS. 3. THE C:O.CNTDOT..CNTDOT..CNTDOT.H-O HYDROGEN BOND AND THE ANALYSIS OF THE ENERGETICS AND PACKING OF CARBOXYLIC ACIDS

S. Lifson, A. Hagler, P. Dauber, 1979 .

Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals.

S. Lifson, A. Hagler, E. Huler, 1974, Journal of the American Chemical Society.

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

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

Chapter 5 – Theoretical Simulation of Conformation, Energetics, and Dynamics of Peptides

A. T. Hagler, A. Hagler, 1985 .

On the formation of protein tertiary structure on a computer.

B. Honig, A. Hagler, 1978, Proceedings of the National Academy of Sciences of the United States of America.

Structure and dynamics of ion transport through gramicidin A.

P. H. Berens, A. Hagler, K. Wilson, 1984, Biophysical journal.

New Approaches to Empirical Force Fields

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

Incorporation of reaction field effects into density functional calculations for molecules of arbitrary shape in solution

Michael A. Bukatin, A. T. Hagler, Alexander A. Rashin, 1994 .

Density functional studies of molecular structures of N-methyl formamide, N,N-dimethyl formamide, and N,N-dimethyl acetamide

A. Hagler, V. Renugopalakrishnan, G. Madrid, 2000 .

Generation of Receptor Structural Ensembles for Virtual Screening Using Binding Site Shape Analysis and Clustering

Woody Sherman, D. Osguthorpe, A. Hagler, 2012, Chemical biology & drug design.

Keeping it in the family: folding studies of related proteins.

L. Gierasch, A. Hagler, K. Gunasekaran, 2001, Current opinion in structural biology.

Exploring protein flexibility: incorporating structural ensembles from crystal structures and simulation into virtual screening protocols.

Woody Sherman, D. Osguthorpe, A. Hagler, 2012, The journal of physical chemistry. B.

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

D. Nguyen, A. Hagler, D. Salahub, 1997 .

Dose relationship between GnRH antagonists and pituitary suppression.

J. Rizo, L. Gierasch, A. Hagler, 1996, Human reproduction.

Nuclear magnetic resonance analysis and conformational characterization of a cyclic decapeptide antagonist of gonadotropin-releasing hormone.

L. Gierasch, A. Hagler, J. Rivier, 1987, Biochemistry.

A novel decomposition of torsional potentials into pairwise interactions: A study of energy second derivatives

A. T. Hagler, A. Hagler, U. Dinur, 1990 .

Quantum Derivative Fitting and Biomolecular Force Fields: Functional Form, Coupling Terms, Charge Flux, Nonbond Anharmonicity, and Individual Dihedral Potentials.

A. Hagler, 2015, Journal of chemical theory and computation.

An ab initio study of the conformational energetics of N‐benzylideneaniline

A. Hagler, J. Bernstein, Y. M. Engel, 1981 .

Density function studies of peptides

A. Hagler, V. Renugopalakrishnan, G. Madrid, 2002 .

Conformational polymorphism. The influence of crystal structure on molecular conformation

A. Hagler, J. Bernstein, 1978 .

The generation of possible crystal structures of primary amides

A. Hagler, L. Leiserowitz, 1983, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

Appendix 1. Use of the Gaussian‐70 Molecular Orbital and Electron Density Programs

A. Hagler, Y. M. Engel, 1977 .

Characterization of Gonadotropin Hormone-Releasing Hormone Analogs

A. Hagler, W. Vale, J. Rivier, 1989 .

AB INITIO STUDIES OF LIPID MODEL SPECIES. II: CONFORMATIONAL ANALYSIS OF INOSITOLS

A. Hagler, T. Stouch, C. Liang, 1994 .

CIS-TRANS ISOMERIZATION OF PROTONATED FORMALDEHYDE AND ITS FLUORO AND CHLORO SUBSTITUENTS

F. Sussman, A. Hagler, Z. Karpas, 1991 .

On the relation between electron density, molecular structure and intramolecular forces in neutral and protonated formaldehyde and halogen substituted analogs

F. Sussman, A. Hagler, Z. Karpas, 1989 .

The Role of Energy Minimization in Simulation Strategies of Biomolecular Systems

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

Molecular Modeling Urea- and Melamine-Formaldehyde Resins. 1. A Force Field for Urea and Melamine

Ming-Jing Hwang, A. T. Hagler, J. R. Maple, 1995 .

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

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

An ab Initio CFF93 All-Atom Force Field for Polycarbonates

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

Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 2. A benchmark for the objective comparison of alternative force fields

A. T. Hagler, S. Lifson, A. Hagler, 1979 .

Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces.

A. Hagler, J. Maple, A T Hagler, 1988, Proceedings of the National Academy of Sciences of the United States of America.

Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?

Pnina Dauber-Osguthorpe, A. T. Hagler, A. Hagler, 2018, Journal of Computer-Aided Molecular Design.

Conformational analysis of a highly potent dicyclic gonadotropin-releasing hormone antagonist by nuclear magnetic resonance and molecular dynamics.

J. Rizo, L. Gierasch, A. Hagler, 1993, Journal of medicinal chemistry.

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 .

Conformational polymorphism. The influence of crystal structure on molecular conformation

A. Hagler, J. Bernstein, 1978 .

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..

Experimental and theoretical studies of the barrier to rotation about the N-Calpha and Calpha-C' bonds (phi and psi) in amides and peptides.

A. Hagler, L. Leiserowitz, M. Tuval, 1976, Journal of the American Chemical Society.

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

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

The role of nonbond and charge flux in hydrogen bond interactions. The effect on structural changes and spectral shifts in water dimer

A. Hagler, U. Dinur, 1992 .

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..

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..

Spatial electron distribution and population analysis of amides, carboxylic acid, and peptides, and their relation to empirical potential functions

A. Hagler, A. Lapiccirella, Chemical Physics A. LAPICCIRELLA, 1976, Biopolymers.

Computer simulation of the solvent structure around biological macromolecules

J. Moult, A. Hagler, John Moult, 1978, Nature.

Photochemical Asymmetric Synthesis. Irradiation of Ring and Open‐chain Derivatives of L‐Erythritol 1,4‐Dicinnamate

A. Hagler, B. Green, Y. Rabinsohn, 1976 .

Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. I. Theory

A. T. Hagler, A. Hagler, U. Dinur, 1989 .

A. Hagler, U. Dinur, 1989 .

Conformational analysis of endothelin‐1: Effects of solvation free energy

J C Hempel, A. Hagler, R. Fine, 1995, Biopolymers.

PHARMACOPHORE HYPOTHESES AND PEPTIDOMIMETIC DESIGN STRATEGIES: ENDOTHELIN ETA ANTAGONISTS

A. Hagler, E. Vorpagel, S. Koerber, 1995, European Journal of Medicinal Chemistry.

Endothelin ETa receptor antagonist pharmacophore hypotheses

A. Hagler, E. Vorpagel, S. Koerber, 1994 .

Mechanism of androgen receptor antagonism by bicalutamide in the treatment of prostate cancer.

D. Osguthorpe, A. Hagler, 2011, Biochemistry.

XVIII. On the Relation Between the Spatial Electron Density and the Conformational Properties of Molecular Systems

A. Hagler, 1977 .

Molecular Dynamics and Minimum Energy Conformations of GnRH and Analogs: A Methodology for Computer‐aided Drug Design a

A. Hagler, J. Rivier, J Rivier, 1985, Annals of the New York Academy of Sciences.

Computer simulation of protein systems

D. Osguthorpe, A. Hagler, P. Dauber-Osguthorpe, 1984 .

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 .

New combining rules for rare gas van der waals parameters

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

ENERGY FUNCTIONS FOR PEPTIDES AND PROTEINS PART 1, DERIVATION OF A CONSISTENT FORCE FIELD INCLUDING THE HYDROGEN BOND FROM AMIDE CRYSTALS

S. Lifson, A. Hagler, E. Huler, 1974 .

Design of potent cyclic gonadotropin releasing hormone antagonists.

A. Hagler, W. Vale, J. Rivier, 1988, Journal of medicinal chemistry.

Dynamics and conformational energetics of a peptide hormone: vasopressin.

D J Osguthorpe, J C Hempel, D. Osguthorpe, 1985, Science.

A Comparison of the Binding of the Ligand Trimethoprim to Bacterial and Vertebrate Dihydrofolate Reductases

D. Osguthorpe, A. Hagler, V. Roberts, 1986 .

The electrostatic potential of Escherichia coli dihydrofolate reductase

J. Kraut, A. Hagler, David H. Kitson, 1991, Proteins.

Electron redistribution on binding of a substrate to an enzyme: Folate and dihydrofolate reductase

Jürgen Bajorath, Jan Andzelm, George Fitzgerald, 1991, Proteins.

Changes in the electron density of the cofactor NADPH on binding to E. coli dihydrofolate reductase

J. Kraut, A. Hagler, J. Bajorath, 1991, Proteins.

Molecular dynamics study of the structure and dynamics of a protein molecule in a crystalline ionic environment, Streptomyces griseus protease A.

J Moult, J. Moult, A. Hagler, 1990, Biochemistry.

Theoretical studies of the structure and molecular dynamics of a peptide crystal.

A. Hagler, D. Kitson, 1988, Biochemistry.

The Structure, Energy, Entropy, and Dynamics of Peptide Crystals a

A. Hagler, F. Avbelj, D. Eggleston, 1986, Annals of the New York Academy of Sciences.

Allosteric mechanisms of nuclear receptors: insights from computational simulations

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

Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 3. The C:O.cntdot..cntdot..cntdot.H-O hydrogen bond and the analysis of the energetics and packing of carboxylic acids

A. T. Hagler, S. Lifson, A. Hagler, 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 .

Energy functions for peptides and proteins. II. The amide hydrogen bond and calculation of amide crystal properties.

S. Lifson, A. Hagler, A T Hagler, 1974, Journal of the American Chemical Society.

Ab Initio Calculations on Small Molecule Analogs of Polycarbonates

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

On the functional representation of bond energy functions

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

Computer simulation of the free energy of peptides with the local states method: Analogues of gonadotropin releasing hormone in the random coil and stable states

H. Meirovitch, A. Hagler, A T Hagler, 1994, Biopolymers.

On the Reinterpretation of the Experimental Structure of a Molecular Standard: Tri-tert-butylmethane by CFF93 Molecular Mechanics and Quantum Mechanics

A. Hagler, M. Hwang, R. Sharon, 1996 .

Monte carlo simulation of the solvent structure in crystals of a hydrated cyclic peptide

D. Osguthorpe, J. Moult, A. Hagler, 1980 .

The amide hydrogen bond and the anomalous packing of adipamide

A. Hagler, L. Leiserowitz, 1978 .

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..

Conformational Analysis of Constrained Dilactam-bridged Tetrapeptides

A. Hagler, V. Roberts, R. Rone, 1988 .

Synthesis and theoretical conformational studies of gonadotropin-releasing hormone analogs containing tetrahydroisoquinoline carboxylic acid.

A. Hagler, J. Rivier, C. Rivier, 1992, Biochemical and biophysical research communications.

Predicted three‐dimensional structure of the protease inhibitor domain of the Alzheimer's disease β‐amyloid precursor

A. Hagler, R. Struthers, Arnold T. Hagler, 1991, Proteins.

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

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

Conformational Analysis of a Highly Potent, Constrained Gonadotropin‐ Releasing Hormone Antagonist. Part 2. Molecular Dynamics Simulations.

J. Rizo, L. Gierasch, A. Hagler, 1992 .

Conformational analysis of a highly potent, constrained gonadotropin-releasing hormone antagonist. 1. Nuclear magnetic resonance

J. Rizo, L. Gierasch, A. Hagler, 1992 .

Conformational analysis of a highly potent, constrained gonadotropin-releasing hormone antagonist. 2. Molecular dynamics simulations

J. Rizo, L. Gierasch, A. Hagler, 1992 .

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

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

Defining the active conformation of gonadotropin releasing hormone (GnRH) through design and conformational analysis of constrained GnRH analogs

J. Rizo, L. Gierasch, A. Hagler, 1994 .

DESIGN, COMPUTER DERIVED STRUCTURE AND BIOLOGICAL ACTIVITY OF THREE BICYCLIC GONADOTROPIN RELEASING HORMONE (GnRH) ANTAGONISTS

A. Hagler, J. Rivier, C. Rivier, 1990 .

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

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

Ion cyclotron resonance mass spectrometric and ab initio studies of the structure and mechanism of formation of protonated dimers in simple carbonyl compounds XYCO (X or Y = hydrogen or fluorine)

A. Hagler, Z. Karpas, F. Klein, 1979 .

Sequence and structural analysis of cellular retinoic acid‐binding proteins reveals a network of conserved hydrophobic interactions

Lila M Gierasch, L. Gierasch, A. Hagler, 2003, Proteins.

Design of biologically active, conformationally constrained GnRH antagonists

L. Gierasch, A. Hagler, T. Šolmajer, 1990, Proteins.

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 .

Basis set dependence of spatial electron distribution. Implications for calculated conformational equilibriums

A. Hagler, A. Lapiccirella, 1978 .

Consistent Force Field Studies of Intermolecular Forces in Hydrogen-Bonded Crystals. 3. The C=O-*H-O Hydrogen Bond and the Analysis of the Energetics and Packing of Carboxylic Acids

S. Lifson, A. Hagler, P. Dauber, 1979 .

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..

Diversity of Quaternary Structures Regulates Nuclear Receptor Activities.

A. Hagler, P. Fuentes-Prior, E. Estébanez-Perpiñá, 2019, Trends in biochemical sciences.

Vibrational frequencies of water clusters

H. Scheraga, A. Hagler, B. Lentz, 1974 .

Monte Carlo simulation of water behavior around the dipeptide N-acetylalanyl-N-methylamide.

D. Osguthorpe, B. Robson, A. Hagler, 1980, Science.

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

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

On achieving better than 1-A accuracy in a simulation of a large protein: Streptomyces griseus protease A.

D. Nguyen, J. Moult, A. Hagler, 1993, Proceedings of the National Academy of Sciences of the United States of America.

Computer simulation of the conformational properties of retro–inverso peptides. II. Ab initio study, spatial electron distribution, and population analysis of N‐formylglycine methylamide, N‐formyl N′‐acetyldiaminomethane, and N‐methylmalonamide

A. Hagler, M. Chorev, P. Stern, 1983, Biopolymers.

Local and Long-Range Sequence Contributions to the Folding of a Predominantly β-Sheet Protein

L. Gierasch, A. Hagler, K. Gunasekaran, 2001 .

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 .

Monte carlo simulations of peptide solvation

D. Osguthorpe, A. Hagler, P. Dauber, 1983, Biopolymers.

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 .

CURRENT STATUS OF THE WATER‐STRUCTURE PROBLEM; APPLICATION TO PROTEINS *

H. Scheraga, G. Némethy, A. Hagler, 1973, Annals of the New York Academy of Sciences.

Prediction of the Molecular Structure, Internal Rotational Barriers and Vibrational Frequencies of Formamide by Non-local Density Functional Theory

A. Hagler, V. Renugopalakrishnan, F. U. Axe, 1998 .

Structure of liquid water. Statistical thermodynamic theory

H. Scheraga, G. Némethy, A. Hagler, 1972 .

Structure of liquid water. II. Improved statistical thermodynamic treatment and implications of a cluster model

H. Scheraga, A. Hagler, B. Lentz, 1974 .

Structure, energetics and dynamics of ligand binding to dihydrofolate reductase.

D. Osguthorpe, A. Hagler, P. Dauber, 1982, Biochemical Society Transactions.

Conformationally restricted competitive antagonists of human/rat corticotropin-releasing factor.

A. Hagler, S. Lahrichi, W. Vale, 1994, Journal of medicinal chemistry.

Derivation of class II force fields. VI. Carbohydrate compounds and anomeric effects.

A. Hagler, M. Waldman, M. Hwang, 1998, Biopolymers.

Influence of environment on the antifolate drug trimethoprim: energy minimization studies.

A. Hagler, V A Roberts, A T Hagler, 1991, Biochemistry.