I. Kuntz

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The theory and practice of distance geometry

Timothy F. Havel, I. Kuntz, B. Crippen, 1985 .

Conformational analysis of flexible ligands in macromolecular receptor sites

I. Kuntz, A. Leach, A. Leach, 1992 .

Structure-Based Strategies for Drug Design and Discovery

I. Kuntz, 1992, Science.

Distance geometry.

I. Kuntz, J. Thomason, C. M. Oshiro, 1989, Methods in enzymology.

Docking flexible ligands to macromolecular receptors by molecular shape.

I. Kuntz, R. Sheridan, R. DesJarlais, 1986, Journal of medicinal chemistry.

Protein docking and complementarity.

I. Kuntz, B. Shoichet, 1991, Journal of molecular biology.

Tertiary Structure Prediction

I. Kuntz, F. Cohen, Fred E. Cohen, 1989 .

Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease.

I. Kuntz, R. DesJarlais, G. Seibel, 1990, Proceedings of the National Academy of Sciences of the United States of America.

Molecular docking to ensembles of protein structures.

I. Kuntz, C. M. Oshiro, R. Knegtel, 1997, Journal of molecular biology.

The maximal affinity of ligands.

I. Kuntz, P. Kollman, K. Sharp, 1999, Proceedings of the National Academy of Sciences of the United States of America.

I. Kuntz, H. Briem, 1996, Journal of medicinal chemistry.

Orientational sampling and rigid‐body minimization in molecular docking

Daniel A. Gschwend, I. Kuntz, E. Meng, 1993, Proteins.

Matching chemistry and shape in molecular docking.

I. Kuntz, B. Shoichet, 1993, Protein engineering.

Inclusion of Solvation in Ligand Binding Free Energy Calculations Using the Generalized-Born Model

I. Kuntz, X. Zou, and Yaxiong Sun, 1999 .

Flexible ligand docking: A multistep strategy approach

I. Kuntz, P. Kollman, J. Wang, 1999, Proteins.

Surface solid angle-based site points for molecular docking.

I. Kuntz, D. K. Hendrix, 1998, Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing.

The theory and practice of distance geometry

Timothy F. Havel, I. Kuntz, G. Crippen, 1983, Bulletin of Mathematical Biology.

Structure-Based Molecular Design

I. Kuntz, B. Shoichet, E. Meng, 1994 .

Automated docking with grid‐based energy evaluation

I. Kuntz, B. Shoichet, E. Meng, 1992 .

Hierarchical database screenings for HIV-1 reverse transcriptase using a pharmacophore model, rigid docking, solvation docking, and MM-PB/SA.

I. Kuntz, P. Kollman, Junmei Wang, 2005, Journal of medicinal chemistry.

Pairwise GB/SA Scoring Function for Structure-based Drug Design

I. Kuntz, X. Zou, Hao‐Yang Liu, 2004 .

Ligand solvation in molecular docking

I. Kuntz, A. Leach, B. Shoichet, 1999, Proteins.

Structure-based discovery of inhibitors of thymidylate synthase.

I. Kuntz, B. Shoichet, R. Stroud, 1993, Science.

Stability of macromolecular complexes

Irwin D Kuntz, Natasja Brooijmans, I. Kuntz, 2002, Proteins.

Hydration of macromolecules. III. Hydration of polypeptides

Irwin D. Kuntz, I. Kuntz, 1971 .

Structure-based identification of an inducer of the low-pH conformational change in the influenza virus hemagglutinin: irreversible inhibition of infectivity

I D Kuntz, I. Kuntz, J. White, 1997, Journal of virology.

Inhibition of the fusion-inducing conformational change of influenza hemagglutinin by benzoquinones and hydroquinones.

I D Kuntz, I. Kuntz, D. Bodian, 1993, Biochemistry.

Molecular docking programs successfully predict the binding of a β-lactamase inhibitory protein to TEM-1 β-lactamase

J. Cherfils, R. Abagyan, I. Kuntz, 1996, Nature Structural Biology.

DOCK 6: combining techniques to model RNA-small molecule complexes.

I. Kuntz, D. Case, E. Meng, 2009, RNA.

Evaluating the High-Throughput Screening Computations

Jürgen Bajorath, Irwin D Kuntz, I. Kuntz, 2005, Journal of biomolecular screening.

Photochemically knocking out glutamate receptors in vivo.

I. Kuntz, P. England, J. Chambers, 2004, Journal of the American Chemical Society.

Molecular docking towards drug discovery

Daniel A. Gschwend, I D Kuntz, I. Kuntz, 1996, Journal of molecular recognition : JMR.

A molecular dynamics simulation of polyalanine: An analysis of equilibrium motions and helix–coil transitions

I. Kuntz, P. Kollman, V. Daggett, 1991, Biopolymers.

Cavities in proteins: structure of a metmyoglobin-xenon complex solved to 1.9 A.

I. Kuntz, G. Petsko, R. Tilton, 1984, Biochemistry.

Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure.

I. Kuntz, R. Sheridan, R. DesJarlais, 1988, Journal of medicinal chemistry.

Calculation of protein tertiary structure.

I. Kuntz, P. Kollman, G. Crippen, 1976, Journal of molecular biology.

Adenosine analogues as selective inhibitors of glyceraldehyde-3-phosphate dehydrogenase of Trypanosomatidae via structure-based drug design.

I. Kuntz, M. Gelb, F. Buckner, 2001, Journal of medicinal chemistry.

Potent, low-molecular-weight non-peptide inhibitors of malarial aspartyl protease plasmepsin II.

I D Kuntz, A G Skillman, T J Ewing, 1999, Journal of medicinal chemistry.

Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions

Irwin D Kuntz, Tiba Aynechi, David A Case, 2022 .

Calculation of ligand‐nucleic acid binding free energies with the generalized‐born model in DOCK

Irwin D Kuntz, I. Kuntz, R. Shafer, 2004, Biopolymers.

Chapter 11 Site-Directed Computer-Aided Drug Design: Progress Towards the Design of Novel Lead Compounds Using ‘Molecular’ Lattices

I. Kuntz, R. A. Lewis, 1990 .

Molecular Docking and Structure‐based Design

Irwin D. Kuntz, Connie M. Oshiro, I. Kuntz, 2002 .

Structure-based design of parasitic protease inhibitors.

R J Fletterick, F E Cohen, G L Kenyon, 1996, Bioorganic & medicinal chemistry.

Amino acid composition and hydrophobicity patterns of protein domains correlate with their structures

I D Kuntz, I. Kuntz, R. Sheridan, 1985, Biopolymers.

Inhibitor Design from Known Structures

I. Kuntz, B. Shoichet, R. DesJarlais, 1990 .

A molecular basis for the selectivity of thiadiazole urea inhibitors with stromelysin-1 and gelatinase-A from generalized born molecular dynamics simulations.

Irwin D Kuntz, Samuel Toba, I. Kuntz, 2004, Journal of medicinal chemistry.

Free energy calculations for theophylline binding to an RNA aptamer: Comparison of MM-PBSA and thermodynamic integration methods.

Irwin D Kuntz, Hiroaki Gouda, David A Case, 2003, Biopolymers.

Application of distance geometry to protein tertiary structure calculations

Irwin D. Kuntz, Peter A. Kollman, Gordon M. Crippen, 1979 .

Selection and Coalescence in a Finite State Model

I. Kuntz, 2017, 1701.01079.

Bile pigments as HIV-1 protease inhibitors and their effects on HIV-1 viral maturation and infectivity in vitro.

I. Kuntz, G. Bemis, C. Craik, 1996, The Biochemical journal.

Amide chemical shifts in many helices in peptides and proteins are periodic

I. Kuntz, E. C. Craig, P. A. Kosen, 1991 .

Sequence-specific 1H and 15N resonance assignments for both equilibrium forms of the soluble heme binding domain of rat ferrocytochrome b5.

I. Kuntz, L. Waskell, V. Basus, 1992, Biochemistry.

Specificity in structure‐based drug design: Identification of a novel, selective inhibitor of Pneumocystis carinii dihydrofolate reductase

Daniel A. Gschwend, I. Kuntz, W. Sirawaraporn, 1997, Proteins.

Complete 1H, 13C, and 15N assignments and secondary structure of the GTPase activating domain of Gs.

I. Kuntz, H. Bourne, D. R. Benjamin, 1995, Biochemistry.

Hemoglobin-water interactions in normal and sickle erythrocytes by proton magnetic resonance T1p measurements.

I. Kuntz, T. James, A. Zipp, 1977, Archives of biochemistry and biophysics.

Rotating frame spin-lattice relaxation in the presence of an off-resonance radio frequency field. Investigation of intermediate molecular motions

I. Kuntz, G. Matson, T. James, 1977 .

An investigation of “bound” water in frozen erythrocytes by proton magnetic resonance spin-lattice, spin-spin, and rotating frame spin-lattice relaxation time measurements

I. Kuntz, T. James, A. Zipp, 1976 .

Direct hydroxide attack is a plausible mechanism for amidase antibody 43C9

Irwin D. Kuntz, Peter A. Kollman, Pradipta Bandyopadhyay, 2003, J. Comput. Chem..

Theory and simulation

Irwin D. Kuntz, I. Kuntz, 1994 .

A Practical Guide to DOCK 5

Irwin D. Kuntz, Demetri T. Moustakas, Scott C.-H. Pegg, 2005 .

Spectroscopic recognition of guanine dimeric hairpin quadruplexes by a carbocyanine dye.

I. Kuntz, R. Shafer, Q. Chen, 1996, Proceedings of the National Academy of Sciences of the United States of America.

Proton magnetic resonance studies of intracellular water in sickle cells

I. Kuntz, S. Shohet, S. Rehfeld, 1974, FEBS letters.

Nuclear magnetic resonance studies of xenon-129 with myoglobin and hemoglobin.

I. Kuntz, R. Tilton, R. F. Tilton, 1982, Biochemistry.

Novel heteronuclear methods of assignment transfer from a diamagnetic to a paramagnetic protein: application to rat cytochrome b5.

I. Kuntz, L. Waskell, V. Basus, 1993, Biochemistry.

Structural studies of cytochrome b5: complete sequence-specific resonance assignments for the trypsin-solubilized microsomal ferrocytochrome b5 obtained from pig and calf.

I. Kuntz, J. Altman, J. Lipka, 1990, Biochemistry.

Information content of molecular structures.

D. C. Sullivan, Vincent A. Voelz, David C. Sullivan, 2003, Biophysical journal.

two-dimensional nuclear magnetic resonance

I. Kuntz, P. Kollman, J. Thomason, 1992 .

Two-dimensional 1H NMR of three spin-labeled derivatives of bovine pancreatic trypsin inhibitor.

I. Kuntz, N. Oppenheimer, V. Basus, 1986, Biochemistry.

Apolipoprotein ( apo ) E 4 enhances amyloid peptide production in cultured neuronal cells : ApoE structure as a potential therapeutic target

I. Kuntz, F. Cohen, R. Mahley, 2005 .

The theory and practice of distance geometry

Timothy F. Havel, I. Kuntz, G. Crippen, 1983, Bulletin of Mathematical Biology.

Structural studies of alpha-bungarotoxin. 1. Sequence-specific 1H NMR resonance assignments.

I. Kuntz, M. Billeter, R. Stroud, 1988, Biochemistry.

NMR and computer modeling studies of the conformations of glutathione derivatives at the active site of glyoxalase I.

I. Kuntz, P. Rosevear, A. Mildvan, 1984, The Journal of biological chemistry.

Development and screening of a polyketide virtual library for drug leads against a motilide pharmacophore11Color Plates for this article are on pages 539–540.

I. Kuntz, D. Santi, G. Ashley, 2000 .

Partial acetylation of lysine residues improves intraprotein cross-linking.

Malin M. Young, I. Kuntz, B. Gibson, 2008, Analytical chemistry.

The Physical Properties of Water Associated with Biomacromolecules

I. Kuntz, 1975 .

Structure-based design and combinatorial chemistry yield low nanomolar inhibitors of cathepsin D.

I D Kuntz, A G Skillman, T J Ewing, 1997, Chemistry & biology.

Protein rotational correlation times determined in aqueous solution by carbon-13 rotating frame spin-lattice relaxation in the presence of an off-resonance radiofrequency field

I. Kuntz, G. Matson, T. James, 1978 .

Ionic interactions in solution. I. Nuclear magnetic resonance studies

I. Kuntz, Ronald P. Taylor, 1970 .

Computational investigation of kinetics of cross-linking reactions in proteins: importance in structure prediction.

I. Kuntz, P. Bandyopadhyay, 2009, Biopolymers.

Hydration of Macromolecules

I D Kuntz, I. Kuntz, T S Brassfield, 1969, Science.

Hydration of proteins and polypeptides.

I. Kuntz, W. Kauzmann, 1974, Advances in protein chemistry.

Docking analysis of a series of benzylamino acetylcholinesterase inhibitors with a phthalimide, benzoyl, or indanone moiety.

I D Kuntz, I. Kuntz, Y. Yamamoto, 1994, Journal of medicinal chemistry.

A novel mechanism for inhibition of HIV-1 reverse transcriptase.

Irwin D Kuntz, Stephen H Hughes, Robert J Fisher, 2002, Bioorganic chemistry.

Flexible ligand docking using a genetic algorithm

J. Scott Dixon, Irwin D. Kuntz, Connie M. Oshiro, 1995, J. Comput. Aided Mol. Des..

DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases

Todd J. A. Ewing, Irwin D. Kuntz, A. Geoffrey Skillman, 2001, J. Comput. Aided Mol. Des..

Molecular interactions and the Benesi-Hildebrand equation

I. Kuntz, F. Gasparro, R. Taylor, 1968 .

Alkylation of a catalytic aspartate group of the SIV protease by an epoxide inhibitor.

I. Kuntz, A. Burlingame, P. Ortiz de Montellano, 1997, Bioorganic & medicinal chemistry.

Irreversible Inhibition of the HIV-1 Protease: Targeting Alkylating Agents to the Catalytic Aspartate Groups

I. Kuntz, A. Burlingame, C. Craik, 1996 .

Rationally Designed N,N’-Bis[(N-p-guanidinobenzyl-N-methyl)aminocarbonyl]-1,3-diaminobenzene, “BIGBEN”, Binds to the Minor Groove of d(CGCGAATTCGCG)2 as Determined by Two-Dimensional Nuclear Magnetic Resonance Spectroscopy

C. R. Watts, I. Kuntz, G. L. Kenyon, 1995 .

DOCK 6: Impact of new features and current docking performance

William J. Allen, Irwin D. Kuntz, Sudipto Mukherjee, 2015, J. Comput. Chem..

ELECT++: Faster conformational search method for docking flexible molecules using molecular similarity

Irwin D. Kuntz, Shingo Makino, I. Kuntz, 1998, J. Comput. Chem..

A new technique to calculate low-energy conformations of cyclic molecules utilizing the ellipsoid algorithm and molecular dynamics: application to 18-crown-6

Irwin D. Kuntz, Peter A. Kollman, Allison E. Howard, 1988 .

Proteomimetic libraries: design, synthesis, and evaluation of p53-MDM2 interaction inhibitors.

Do-Hyoung Kim, Irwin D Kuntz, Kyou-Hoon Han, 2006, Journal of combinatorial chemistry.

Proton acceptor abilities of anions and possible relevance to the Hofmeister series

I. Kuntz, R. Taylor, 1972 .

INFRARED STUDIES OF WATER-ION INTERACTIONS IN APROTIC SOLVENTS

I. Kuntz, C. Cheng, 1975 .

Ionic interactions in solution. II. Infrared studies

I. Kuntz, Ronald P. Taylor, 1970 .

Nuclear magnetic resonance solvent effects and molecular interactions

I. Kuntz, M. D. Johnston, 1967 .

Computer-assisted design of selective imidazole inhibitors for cytochrome p450 enzymes.

I. Kuntz, P. Ortiz de Montellano, A. Verras, 2004, Journal of medicinal chemistry.

Removal of a Proteolytic Activity Associated with Aggregates Formed from Expression of Creatine Kinase in Escherichia coli Leads to Improved Recovery of Active Enzyme

I. Kuntz, P. Babbitt, G. L. Kenyon, 1990, Bio/Technology.

A geometric approach to macromolecule-ligand interactions.

J M Blaney, R Langridge, T E Ferrin, 1982, Journal of molecular biology.

Development and screening of a polyketide virtual library for drug leads against a motilide pharmacophore.

I D Kuntz, A G Skillman, I. Kuntz, 2000, Journal of molecular graphics & modelling.

Pseudocontact shifts used in the restraint of the solution structures of electron transfer complexes

I. Kuntz, L. Waskell, V. Basus, 1996, Nature Structural Biology.

A distance geometry study of ring systems

Robert Langridge, Irwin D. Kuntz, Peter A. Kollman, 1983 .

Water proton magnetic resonance studies of normal and sickle erythrocytes. Temperature and volume dependence.

I. Kuntz, T. James, S. Shohet, 1976, Biochimica et biophysica acta.

Hydration of macromolecules. IV. Polypeptide conformation in frozen solutions.

I D Kuntz, I. Kuntz, 1971, Journal of the American Chemical Society.

Disulfide bond-coupled folding of bovine pancreatic trypsin inhibitor derivatives missing one or two disulfide bonds.

I. Kuntz, S. Anderson, A. Falick, 1992, Biochemistry.

Electrostatic Properties of Proteins: Role of the Aqueous Solution in Determining Protein Secondary and Tertiary Structure

I. Kuntz, P. Kollman, D. M. Hayes, 1976 .

Far-Infrared Studies of Hydrogen Bonding

G. E. Leroi, I. Kuntz, W. Hurley, 1966 .

Real-time color graphics in studies of molecular interactions.

R Langridge, T E Ferrin, I D Kuntz, 1981, Science.

Rational design of novel antimicrobials: blocking purine salvage in a parasitic protozoan.

I. Kuntz, R. Fletterick, J. R. Somoza, 1998, Biochemistry.

Tertiary structure in carboxypeptidase.

I. Kuntz, 1972, Journal of the American Chemical Society.

Nuclear magnetic resonance solvent effects and molecular inter-actions. II. A comparison of dipolar, hydrogen-bonding, and charge-transfer effects

I. Kuntz, F. Gasparro, M. D. Johnston, 1969 .

A fast and efficient method for 2D and 3D molecular shape description

Irwin D. Kuntz, Guy W. Bemis, I. Kuntz, 1992, J. Comput. Aided Mol. Des..

Molecular docking using shape descriptors

Brian K. Shoichet, Irwin D. Kuntz, Dale L. Bodian, 1992 .

Modeled structure of the 75‐kDa neurotrophin receptor

I. Kuntz, B. Chapman, 1995, Protein science : a publication of the Protein Society.

The collaboratory for MS3D: a new cyberinfrastructure for the structural elucidation of biological macromolecules and their assemblies using mass spectrometry-based approaches.

Irwin D Kuntz, Malin M. Young, Eizadora T Yu, 2008, Journal of proteome research.

Development and validation of a modular, extensible docking program: DOCK 5

Irwin D. Kuntz, Scott C.-H. Pegg, Demetri Moustakas, 2006, J. Comput. Aided Mol. Des..

Molecular recognition and docking algorithms.

Natasja Brooijmans, Irwin D Kuntz, I. Kuntz, 2003, Annual review of biophysics and biomolecular structure.

Hydration number of lithium(1+) ion

I. Kuntz, P. Kollman, 1974 .

The properties of water in biological systems.

I. Kuntz, R. Cooke, 1974, Annual review of biophysics and bioengineering.

THE HYDRATION NUMBER OF LI(

I. Kuntz, P. Kollman, 1974 .

Effects of limited input distance constraints upon the distance geometry algorithm

I D Kuntz, C M Oshiro, I. Kuntz, 1991, Biopolymers.

Apolipoprotein (apo) E4 enhances amyloid beta peptide production in cultured neuronal cells: apoE structure as a potential therapeutic target.

Irwin D Kuntz, Liming Dong, Elaine C Meng, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Thermal expansion of a protein.

I. Kuntz, M. Karplus, G. Petsko, 1987, Biochemistry.

Molecular docking programs successfully predict the binding of a beta-lactamase inhibitory protein to TEM-1 beta-lactamase.

R Abagyan, I D Kuntz, M Sternberg, 1996, Nature structural biology.

High throughput protein fold identification by using experimental constraints derived from intramolecular cross-links and mass spectrometry

Malin M. Young, I D Kuntz, M M Young, 2000, Proc. Natl. Acad. Sci. USA.

Comparisons of creatine kinase primary structures

I. Kuntz, F. Cohen, P. Babbitt, 1986 .

Macromolecular docking of a three‐body system: The recognition of human growth hormone by its receptor

I D Kuntz, I. Kuntz, D. K. Hendrix, 1999, Protein science : a publication of the Protein Society.

Characterization of receptors with a new negative image: Use in molecular docking and lead optimization

I. Kuntz, C. M. Oshiro, C.M. Oshiro, 1998, Proteins.

A new approach to the problem of docking two molecules: The ellipsoid algorithm

Timothy F. Havel, T F Havel, I D Kuntz, 1987, Biopolymers.

Critical evaluation of search algorithms for automated molecular docking and database screening

Todd J. A. Ewing, Irwin D. Kuntz, I. Kuntz, 1997, J. Comput. Chem..

Denaturant-dependent folding of bovine pancreatic trypsin inhibitor mutants with two intact disulfide bonds.

I. Kuntz, S. Anderson, M. Hurle, 1990, Biochemistry.

Comparison of solution structures of mutant bovine pancreatic trypsin inhibitor proteins using two‐dimensional nuclear magnetic resonance

I. Kuntz, P. Kollman, S. Anderson, 1992, Protein science : a publication of the Protein Society.

Molecular dynamics simulations of small peptides: Dependence on dielectric model and pH

I D Kuntz, P A Kollman, I. Kuntz, 1991, Biopolymers.

52 – INVESTIGATION OF HELIX DIPOLE AND SALT BRIDGE STABILIZATION OF SYNTHETIC HELICAL PEPTIDES USING CD AND NMR

I. Kuntz, F. Cohen, J. Thomason, 1989 .

Conformation spaces of proteins

I D Kuntz, David C. Sullivan, I. Kuntz, 2001, Proteins.

Mutants of bovine pancreatic trypsin inhibitor lacking cysteines 14 and 38 can fold properly

I. Kuntz, S. Anderson, P. A. Kosen, 1987, Science.

Distributions in protein conformation space: implications for structure prediction and entropy.

Irwin D Kuntz, David C. Sullivan, I. Kuntz, 2004, Biophysical journal.

[9] Distance geometry

I. Kuntz, J. Thomason, C. M. Oshiro, 1989 .

Theoretical studies of protein structure

I. Kuntz, F. Cohen, 1988 .

Effects of distance constraints on macromolecular conformation. II. Simulation of experimental results and theoretical predictions

Irwin D. Kuntz, Gordon M. Crippen, Timothy F. Havel, 1979 .

Small molecule affinity fingerprinting. A tool for enzyme family subclassification, target identification, and inhibitor design.

Irwin D Kuntz, Samuel Toba, Matthew Bogyo, 2002, Chemistry & biology.

Virtual Screening of Combinatorial Libraries across a Gene Family: in Search of Inhibitors of Giardia lamblia Guanine Phosphoribosyltransferase

Irwin D. Kuntz, Alex M. Aronov, I. Kuntz, 2001, Antimicrobial Agents and Chemotherapy.

Rational design of selective submicromolar inhibitors of Tritrichomonas foetus hypoxanthine-guanine-xanthine phosphoribosyltransferase.

I D Kuntz, A M Aronov, I. Kuntz, 2000, Biochemistry.

Inhibitors of kinesin activity from structure-based computer screening.

I D Kuntz, I. Kuntz, R. Vale, 2000, Biochemistry.

Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal

Daniel A. Gschwend, Irwin D. Kuntz, I. Kuntz, 1996, J. Comput. Aided Mol. Des..

Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design.

I D Kuntz, I. Kuntz, P. Furth, 1997, The Journal of biological chemistry.

Predicting the structure of protein complexes: a step in the right direction.

I D Kuntz, B K Shoichet, I. Kuntz, 1996, Chemistry & biology.

A genetic algorithm for structure-based de novo design

Irwin D. Kuntz, Scott C.-H. Pegg, Jose J. Haresco, 2001, J. Comput. Aided Mol. Des..

Finding potential DNA-binding compounds by using molecular shape

Diana C. Roe, Irwin D. Kuntz, Peter A. Kollman, 1994, J. Comput. Aided Mol. Des..

Computerized selection of potential DNA binding compounds.

G L Seibel, I D Kuntz, P A Kollman, 1990, Anti-cancer drug design.

The combinatorial distance geometry method for the calculation of molecular conformation. II. Sample problems and computational statistics.

Timothy F. Havel, J M Blaney, T F Havel, 1983, Journal of theoretical biology.

Computer-assisted Mutagenesis of Ecotin to Engineer Its Secondary Binding Site for Urokinase Inhibition*

Malin M. Young, I. Kuntz, R. Fletterick, 2002, The Journal of Biological Chemistry.

A survey of atom packing in globular proteins.

G M Crippen, I D Kuntz, I. Kuntz, 2009, International journal of peptide and protein research.

Assessment of the role of computations in structural biology.

David A Agard, Irwin D Kuntz, I. Kuntz, 2003, Advances in protein chemistry.

Secretion incompetence of bovine pancreatic trypsin inhibitor expressed in Escherichia coli.

I. Kuntz, S. Anderson, B. Nilsson, 1991, The Journal of biological chemistry.

Definition of the Extended Substrate Specificity Determinants for β-Tryptases I and II*

Jonathan A. Ellman, Charles S. Craik, Mark Maffitt, 2001, The Journal of Biological Chemistry.

A selective irreversible inhibitor targeting a PDZ protein interaction domain.

Irwin D Kuntz, Jose J. Haresco, R Kiplin Guy, 2003, Journal of the American Chemical Society.

New molecular shape descriptors: Application in database screening

Andrew C. Good, Todd J. A. Ewing, Daniel A. Gschwend, 1995, J. Comput. Aided Mol. Des..

Inhibition of Mycobacterium tuberculosis AhpD, an Element of the Peroxiredoxin Defense against Oxidative Stress

I. Kuntz, P. Ortiz de Montellano, P. Bandyopadhyay, 2004, Antimicrobial Agents and Chemotherapy.

A computer model for the 30S ribosome subunit.

I. Kuntz, G. Crippen, 1980, Biophysical journal.

Protein-ligand dynamics. A 96 picosecond simulation of a myoglobin-xenon complex.

I. Kuntz, U. Singh, P. Kollman, 1988, Journal of molecular biology.

Long‐Range N14–H1 Nuclear‐Resonance Coupling in Isonitriles

I. Kuntz, P. Schleyer, A. Allerhand, 1961 .

Solution Structure of the GTPase Activating Domain of αs

Irwin D. Kuntz, Henry R. Bourne, I. Kuntz, 1995 .

An information theoretic approach to macromolecular modeling: II. Force fields.

Irwin D Kuntz, Tiba Aynechi, I. Kuntz, 2005, Biophysical journal.

Protein Folding as Biased Conformational Diffusion

David C. Sullivan, I. Kuntz, 2002 .

Distance measurements in spin-labeled lysozyme.

I. Kuntz, P. Schmidt, 1984, Biochemistry.

Structures of proteins.

I. Kuntz, 1980, Science.

Chapter 10 Cytochrome P450 Enzymes: Computational Approaches to Substrate Prediction

I. Kuntz, A. Verras, P. R. Montellano, 2006 .

Evaluating docked complexes with the HINT exponential function and empirical atomic hydrophobicities

Elaine C. Meng, Irwin D. Kuntz, Glen Eugene Kellogg, 1994, J. Comput. Aided Mol. Des..

Hydration of macromolecules. II. Effects of urea on protein hydration.

I. Kuntz, T. S. Brassfield, 1971, Archives of biochemistry and biophysics.

Nuclear magnetic resonance determination of metal-proton distances in a synthetic calcium binding site of rabbit skeletal troponin C.

I. Kuntz, R. Hodges, L. Kay, 1985, Biochemistry.

Computational studies of the interaction of myoglobin and xenon.

I D Kuntz, P A Kollman, S J Weiner, 1986, Journal of molecular biology.

Corrections - Cavities in Proteins: Structure of a Metmyoglobin-Xenon Complex Solved to 1.9

I. Kuntz, G. Petsko, R. F. Tilton, 1985 .

The combinatorial distance geometry method for the calculation of molecular conformation. I. A new approach to an old problem.

Timothy F. Havel, T F Havel, G M Crippen, 1983, Journal of theoretical biology.

Peter Andrew Kollman

I D Kuntz, I. Kuntz, D. Case, 2001, Proteins.

A program for semi-automatic sequential resonance assignments in protein 1H nuclear magnetic resonance spectra

Irwin D. Kuntz, M Billeter, Vladimir J. Basus, 1988 .

Structure-based discovery of ligands targeted to the RNA double helix.

I D Kuntz, I. Kuntz, R. Shafer, 1997, Biochemistry.

BUILDER v.2: Improving the chemistry of a de novo design strategy

Diana C. Roe, Irwin D. Kuntz, I. Kuntz, 1995, J. Comput. Aided Mol. Des..

Programs for computer-assisted sequential assignment of proteins

Irwin D. Kuntz, I. Kuntz, C. Eads, 1989 .

Application of distance geometry to the proton assignment problem

I D Kuntz, C M Oshiro, I. Kuntz, 1993, Biopolymers.

Molecular dynamics and free energy analyses of cathepsin D-inhibitor interactions: insight into structure-based ligand design.

Piotr Cieplak, Irwin D Kuntz, Shuanghong Huo, 2002, Journal of medicinal chemistry.

Design, docking, and evaluation of multiple libraries against multiple targets

Malin M. Young, J R Arnold, I D Kuntz, 2001, Proteins.

Novel Cathepsin D Inhibitors Block the Formation of Hyperphosphorylated Tau Fragments in Hippocampus

G Lynch, I D Kuntz, A G Skillman, 2000, Journal of neurochemistry.

DREAM++: Flexible docking program for virtual combinatorial libraries

Todd J. A. Ewing, Irwin D. Kuntz, Shingo Makino, 1999, J. Comput. Aided Mol. Des..

CombiDOCK: Structure-based combinatorial docking and library design

I D Kuntz, A G Skillman, Y Sun, 1998, Journal of computer-aided molecular design.

Automated site-directed drug design using molecular lattices

Conrad C. Huang, Thomas E. Ferrin, Robert Langridge, 1992 .

Rational design of a nonpeptide general chemical scaffold for reversible inhibition of PDZ domain interactions.

Irwin D Kuntz, Jose J. Haresco, R Kiplin Guy, 2007, Bioorganic & medicinal chemistry letters.

Structure-based inhibitor design by using protein models for the development of antiparasitic agents.

F E Cohen, I. Kuntz, F. Cohen, 1993, Proceedings of the National Academy of Sciences of the United States of America.

Nature of steroid-glucocorticoid receptor interactions: thermodynamic analysis of the binding reaction.

I D Kuntz, P A Kollman, J D Baxter, 1978, Biochemistry.

Prediction of the three‐dimensional structure of human growth hormone

F E Cohen, I D Kuntz, I. Kuntz, 1987, Proteins.

Engineering human immunodeficiency virus 1 protease heterodimers as macromolecular inhibitors of viral maturation.

I. Kuntz, A. Good, C. Craik, 1996, Proceedings of the National Academy of Sciences of the United States of America.

Diffusion‐collision model for the folding kinetics of myoglobin

I. Kuntz, M. Karplus, F. Cohen, 1988, Proteins.

Linked and threaded loops in proteins

I. Kuntz, M. L. Connolly, G. Crippen, 1980, Biopolymers.

Water in biological systems.

I. Kuntz, A. Zipp, 1977, The New England journal of medicine.

Macromolecular structure in solution.

I. Kuntz, 1987, Protein engineering.

SitePrint: Three-Dimensional Pharmacophore Descriptors Derived from Protein Binding Sites for Family Based Active Site Analysis, Classification, and Drug Design

Irwin D. Kuntz, James R. Arnold, Keith W. Burdick, 2004, J. Chem. Inf. Model..

Hydration of ammonium fluoride

I. Kuntz, P. Kollman, 1976 .

An approach to the tertiary structure of globular proteins.

I D Kuntz, I. Kuntz, 1975, Journal of the American Chemical Society.

Structure-Based Strategies for Drug Design and Discovery

I. Kuntz, 1992, Science.