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1

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

Terry R. Stouch, Keith B. Ward, Amanda Altieri, Arnold T. Hagler

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 1.25 MB

english, 1991

2

Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system

Pnina Dauber-Osguthorpe, Victoria A. Roberts, David J. Osguthorpe, Jon Wolff, Moniqe Genest, Arnold T. Hagler

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1988

Language:

english

File:

PDF, 2.08 MB

english, 1988

3

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

Peng, Zhengwei, Ewig, Carl S., Hwang, Ming-Jing, Waldman, Marvin, Hagler, Arnold T.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 211 KB

english, 1997

4

CURRENT STATUS OF THE WATER-STRUCTURE PROBLEM; APPLICATION TO PROTEINS

Arnold T. Hagler, Harold A. Scheraga, George Némethy

Journal:

Annals of the New York Academy of Sciences

Year:

1973

Language:

english

File:

PDF, 1.46 MB

english, 1973

5

An ab Initio CFF93 All-Atom Force Field for Polycarbonates

Sun, Huai, Mumby, Stephen J., Maple, Jon R., Hagler, Arnold T.

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 1.79 MB

english, 1994

6

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

Lentz, Barry R., Hagler, Arnold T., Scheraga, Harold A.

Journal:

Journal of Physical Chemistry

Year:

1974

Language:

english

File:

PDF, 3.28 MB

english, 1974

7

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

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

Journal:

Journal of Physical Chemistry B

Year:

1999

Language:

english

File:

PDF, 370 KB

english, 1999

8

Structure of liquid water. Statistical thermodynamic theory

Hagler, Arnold T., Scheraga, Harold A., Nemethy, George

Journal:

Journal of Physical Chemistry

Year:

1972

Language:

english

File:

PDF, 2.02 MB

english, 1972

9

Monte carlo simulations of peptide solvation

Vincent Madison, David J. Osguthorpe, Pnina Dauber, Arnold T. Hagler

Journal:

Year:

1983

Language:

english

File:

PDF, 258 KB

english, 1983

10

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

Hagai Meirovitch, Steven C. Koerber, Jean E. Rivier, Arnold T. Hagler

Journal:

Year:

1994

Language:

english

File:

PDF, 2.19 MB

english, 1994

11

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

Congxin Liang, Liqun Yan, Jörg-R. Hill, Carl S. Ewig, Terry R. Stouch, Arnold T. Hagler

Journal:

Journal of Computational Chemistry

Year:

1995

Language:

english

File:

PDF, 1.25 MB

english, 1995

12

Applications of the adiabatic connection method to conformational equilibria and reactions involving formic acid

Jan W. Andzelm, Dzung T. Nguyen, Rolf Eggenberger, Dennis R. Salahub, Arnold T. Hagler

Journal:

Computers & Chemistry

Year:

1995

Language:

english

File:

PDF, 1.05 MB

english, 1995

13

Conformational Analysis of Constrained Dilactam-bridged Tetrapeptides

Rebecca Rone, Nick Manesis, Moises Hassan, Murray Goodman, Arnold T. Hagler, David H. Kitson, Victoria A. Roberts

Journal:

Year:

1988

Language:

english

File:

PDF, 1.57 MB

english, 1988

14

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

Kannan Gunasekaran, Arnold T. Hagler, Lila M. Gierasch

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2004

Language:

english

File:

PDF, 2.41 MB

english, 2004

15

Design of biologically active, conformationally constrained GnRH antagonists

R. Scott Struthers, Genzo Tanaka, Steven C. Koerber, Tom Solmajer, Edmund L. Baniak, Lila M. Gierasch, Wylie Vale, Jean Rivier, Dr. Arnold T. Hagler

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1990

Language:

english

File:

PDF, 1.19 MB

english, 1990

16

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

Jürgen Bajorath, David H. Kitson, George Fitzgerald, Jan Andzelm, Joseph Kraut, Dr. Arnold T. Hagler

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1991

Language:

english

File:

PDF, 893 KB

english, 1991

17

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

R. Scott Struthers, David H. Kitson, Arnold T. Hagler

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1991

Language:

english

File:

PDF, 1.12 MB

english, 1991

18

The electrostatic potential of Escherichia coli dihydrofolate reductase

Jüurgen Bajorath, David H. Kitson, Arnold T. Hagler, Joseph Kraut

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1991

Language:

english

File:

PDF, 1.35 MB

english, 1991

19

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

Jürgen Bajorath, Zhenqin Li, George Fitzgerald, David H. Kitson, Martin Farnum, Richard M. Fine, Joseph Kraut, Dr. Arnold T. Hagler

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1991

Language:

english

File:

PDF, 941 KB

english, 1991

20

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

Dauber, Pnina, Hagler, Arnold T.

Journal:

Accounts of Chemical Research

Year:

1980

Language:

english

File:

PDF, 1.14 MB

english, 1980

21

Keeping it in the family: folding studies of related proteins

Kannan Gunasekaran, Stephen J Eyles, Arnold T Hagler, Lila M Gierasch

Journal:

Current Opinion in Structural Biology

Year:

2001

Language:

english

File:

PDF, 213 KB

english, 2001

22

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

David J. Osguthorpe, Woody Sherman, Arnold T. Hagler

Journal:

Chemical Biology & Drug Design

Year:

2012

Language:

english

File:

PDF, 871 KB

english, 2012

23

Exploring Protein Flexibility: Incorporating Structural Ensembles From Crystal Structures and Simulation into Virtual Screening Protocols

Osguthorpe, David J., Sherman, Woody, Hagler, Arnold T.

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 2.87 MB

english, 2012

24

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

Steven C. Koerber, Michel Ibea, Arnold T. Hagler, Catherine L. Rivier, Jean E. Rivier

Journal:

Biochemical and Biophysical Research Communications

Year:

1992

Language:

english

File:

PDF, 521 KB

english, 1992

25

Optimizing lactose hydrolysis by computer-guided modification of the catalytic site of a wild-type enzyme

Dong, Yi-Ning, Wang, Ling, Gu, Qiong, Chen, Haiqin, Liu, Xiaoming, Song, Yuanda, Chen, Wei, Hagler, Arnold T., Zhang, Hao, Xu, Jun

Journal:

Molecular Diversity

Year:

2013

Language:

english

File:

PDF, 1.16 MB

english, 2013

26

Vibrational frequencies of water clusters

Lentz, Barry R., Hagler, Arnold T., Scheraga, Harold A.

Journal:

Journal of Physical Chemistry

Year:

1974

Language:

english

File:

PDF, 572 KB

english, 1974

27

Structure of liquid water. III. Thermodynamic properties of liquid deuterium oxide

Owicki, John C., Lentz, Barry R., Hagler, Arnold T., Scheraga, Harold A.

Journal:

Journal of Physical Chemistry

Year:

1975

Language:

english

File:

PDF, 1.29 MB

english, 1975

28

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

Wang, Ling, Gu, Qiong, Zheng, Xuehua, Ye, Jiming, Liu, Zhihong, Li, Jiabo, Hu, Xiaopeng, Hagler, Arnold, Xu, Jun

Journal:

Journal of Chemical Information and Modeling

Year:

2013

Language:

english

File:

PDF, 1.60 MB

english, 2013

29

Chemoinformatics and Drug Discovery

Xu, Jun, Hagler, Arnold

Journal:

Year:

2002

Language:

english

File:

PDF, 275 KB

english, 2002

30

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

Liang, Congxin, Ewig, Carl S., Stouch, Terry R., Hagler, Arnold T.

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 1.89 MB

english, 1993

31

Preface

Xu, Jun, Hagler, Arnold T.

Journal:

Science China Chemistry

Year:

2013

Language:

english

File:

PDF, 373 KB

english, 2013

32

Derivation of Force Fields for Molecular Mechanics and Dynamics from ab initio Energy Surfaces

Jon R. Maple, Uri Dinur and Arnold T. Hagler

Journal:

Proceedings of the National Academy of Sciences

Year:

1988

Language:

english

File:

PDF, 1.09 MB

english, 1988

33

On the Formation of Protein Tertiary Structure on a Computer

Arnold T. Hagler and Barry Honig

Journal:

Proceedings of the National Academy of Sciences

Year:

1978

Language:

english

File:

PDF, 807 KB

english, 1978

34

Ab initio studies of lipid model species. 2. Conformational analysis of inositols

Liang, Congxin, Ewig, Carl S., Stouch, Terry R., Hagler, Arnold T.

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 1.03 MB

english, 1994

35

A Novel Conformation in a Highly Potent, Constrained Gonadotropin-Releasing Hormone Antagonist

Rizo, Josep, Sutton, R. Bryan, Breslau, Joshua, Koerber, Steven C., Porter, John, Hagler, Arnold T., Rivier, Jean E., Gierasch, Lila M.

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 213 KB

english, 1996

36

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

Fisher, Cindy L., Roberts, Victoria A., Hagler, Arnold T.

Journal:

Year:

1991

Language:

english

File:

PDF, 1.05 MB

english, 1991

37

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

Bienstock, Rachelle J., Rizo, Josep, Koerber, Steven C., Rivier, Jean E., Hagler, Arnold T., Gierasch, Lila M.

Journal:

Journal of Medicinal Chemistry

Year:

1993

Language:

english

File:

PDF, 1.09 MB

english, 1993

38

Direct evaluation of nonbonding interactions from ab initio calculations

Dinur, Uri, Hagler, Arnold T.

Journal:

Journal of the American Chemical Society

Year:

1989

Language:

english

File:

PDF, 398 KB

english, 1989

39

Computer simulation of the entropy of polypeptides using the local states method: application to cyclo-(Ala-Pro-D-Phe)2 in vacuum and in the crystal

Meirovitch, Hagai, Kitson, David H., Hagler, Arnold T.

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 2.34 MB

english, 1992

40

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

Hagler, Arnold T., Stern, Peter S., Lifson, Shneior, Ariel, Sara

Journal:

Journal of the American Chemical Society

Year:

1979

Language:

english

File:

PDF, 785 KB

english, 1979

41

Conformationally Restricted Competitive Antagonists of Human/Rat Corticotropin-Releasing Factor

Miranda, Antonio, Koerber, Steven C., Gulyas, Jozsef, Lahrichi, Sabine L., Craig, A. Grey, Corrigan, Anne, Hagler, Arnold, Rivier, Catherine, Vale, Wylie, Rivier, Jean

Journal:

Journal of Medicinal Chemistry

Year:

1994

Language:

english

File:

PDF, 2.15 MB

english, 1994

42

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

Kitson, David H., Hagler, Arnold T.

Journal:

Year:

1988

Language:

english

File:

PDF, 1.46 MB

english, 1988

43

Catalysis of a rotational transition in a peptide by crystal forces

Kitson, David H., Hagler, Arnold T.

Journal:

Year:

1988

Language:

english

File:

PDF, 620 KB

english, 1988

44

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

Rizo, Josep, Koerber, Steven C., Bienstock, Rachelle J., Rivier, Jean, Gierasch, Lila M., Hagler, Arnold T.

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 1.65 MB

english, 1992

45

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

Rizo, Josep, Koerber, Steven C., Bienstock, Rachelle J., Rivier, Jean, Hagler, Arnold T., Gierasch, Lila M.

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 1.02 MB

english, 1992

46

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

Baniak, Edmund L., Rivier, Jean E., Struthers, R. Scott, Hagler, Arnold T., Gierasch, Lila M.

Journal:

Year:

1987

Language:

english

File:

PDF, 1.67 MB

english, 1987

47

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

Axe, Frank U., Renugopalakrishnan, Venkatesan, Hagler, Arnold T.

Journal:

Journal of Chemical Research

Year:

1998

Language:

english

File:

PDF, 56 KB

english, 1998

48

On Achieving Better than 1-Å Accuracy in a Simulation of a Large Protein: Streptomyces griseus Protease A

David H. Kitson, Franc Avbelj, John Moult, Dzung T. Nguyen, John E. Mertz, D. Hadzi and Arnold T. Hagler

Journal:

Proceedings of the National Academy of Sciences

Year:

1993

Language:

english

File:

PDF, 1.05 MB

english, 1993

49

Theoretical Studies on the Dihydrofolate Reductase Mechanism: Electronic Polarization of Bound Substrates

Jurgen Bajorath, Joseph Kraut, Zhenqin Li, David H. Kitson and Arnold T. Hagler

Journal:

Proceedings of the National Academy of Sciences

Year:

1991

Language:

english

File:

PDF, 904 KB

english, 1991

50

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

Roberts, Victoria A., Dauber-Osguthorpe, Pnina, Osguthorpe, David J., Levin, Eugene, Hagler, Arnold T.

Journal:

Israel Journal of Chemistry

Year:

1986

Language:

english

File:

PDF, 1.15 MB

english, 1986

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