List of works - Glen E. Kellogg

1,2-dithiole-3-ones as potent inhibitors of the bacterial 3-ketoacyl acyl carrier protein synthase III (FabH)

scientific article

3,5-Disubstituted-thiazolidine-2,4-dione analogs as anticancer agents: design, synthesis and biological characterization.

scientific article

3d interaction homology: The structurally known rotamers of tyrosine derive from a surprisingly limited set of information-rich hydropathic interaction environments described by maps.

scientific article

A computational model for anthracycline binding to DNA: tuning groove-binding intercalators for specific sequences.

scientific article published on March 2004

A molecular model to explain paclitaxel and docetaxel sensitivity changes through adduct formation with primary amines in electrospray ionization mass spectrometry.

scientific article

A second receptor binding site on human parainfluenza virus type 3 hemagglutinin-neuraminidase contributes to activation of the fusion mechanism

scientific article published on 17 January 2007

Anti-cytomegalovirus activity of the anthraquinone atanyl blue PRL.

scientific article

Applying induced fit in drug discovery: square pegs and round holes?

scientific article published on 01 January 2011

Binding mode characterization of 6α- and 6β-N-heterocyclic substituted naltrexamine derivatives via docking in opioid receptor crystal structures and site-directed mutagenesis studies: application of the 'message-address' concept in development of m

scientific article published on 04 September 2013

Biological Characterization of an Improved Pyrrole-Based Colchicine Site Agent Identified through Structure-Based Design

scientific article published on 11 December 2015

Biological characterization of 3-(2-amino-ethyl)-5-[3-(4-butoxyl-phenyl)-propylidene]-thiazolidine-2,4-dione (K145) as a selective sphingosine kinase-2 inhibitor and anticancer agent

scientific article

Bound water at protein-protein interfaces: partners, roles and hydrophobic bubbles as a conserved motif

scientific article (publication date: 2011)

Comparative docking study of anibamine as the first natural product CCR5 antagonist in CCR5 homology models.

scientific article

Complexity in modeling and understanding protonation states: computational titration of HIV-1-protease-inhibitor complexes

scientific article

Computational analysis of structure-based interactions and ligand properties can predict efflux effects on antibiotics.

scientific article published on 12 March 2012

Computational methodology for estimating changes in free energies of biomolecular association upon mutation. The importance of bound water in dimer-tetramer assembly for beta 37 mutant hemoglobins.

scientific article published in February 2000

Computational titration analysis of a multiprotic HIV-1 protease-ligand complex.

scientific article

Correct protonation states and relevant waters = better computational simulations?

scientific article published on January 2013

Crystal structure of carbonmonoxy sickle hemoglobin in R-state conformation.

scientific article published on 13 April 2016

Design of O -Acetylserine Sulfhydrylase Inhibitors by Mimicking Nature

scientific article

Design, syntheses, and pharmacological characterization of 17-cyclopropylmethyl-3,14β-dihydroxy-4,5α-epoxy-6α-(isoquinoline-3'-carboxamido)morphinan analogues as opioid receptor ligands

scientific article

Design, synthesis and biological evaluation of novel stilbene-based antitumor agents.

scientific article

Design, synthesis, and biological evaluation of substrate-competitive inhibitors of C-terminal Binding Protein (CtBP).

scientific article published on 20 April 2016

Developing novel C-4 analogues of pyrrole-based antitubulin agents: weak but critical hydrogen bonding in the colchicine site.

scientific article published in January 2013

Development of water soluble derivatives of cis-3, 4', 5-trimethoxy-3'-aminostilbene for optimization and use in cancer therapy.

scientific article

Diaminopimelic acid (DAP) analogs bearing isoxazoline moiety as selective inhibitors against meso-diaminopimelate dehydrogenase (m-Ddh) from Porphyromonas gingivalis.

scientific article published on 22 June 2017

Docking and hydropathic scoring of polysubstituted pyrrole compounds with antitubulin activity.

scientific article published on 4 December 2007

E-state fields: applications to 3D QSAR.

scientific article published in December 1996

Effect of distamycin on chlorambucil-induced mutagenesis in pZ189: evidence of a role for minor groove alkylation at adenine N-3.

scientific article published in March 1994

Electronic structure and bonding characteristics of cyclopentadienyl d8 metal-ligand complexes. Core and valence ionization study of CpM(CO)2 where M = Co and Rh and Cp = .eta.5-C5H5 and .eta.5-C5Me5

Electronic structure factors of carbon-hydrogen bond activation. The photoelectron spectroscopy of (cyclohexenyl)manganese tricarbonyl

scientific article published in 1986

Energetics of the protein-DNA-water interaction

scientific article

Energy-based prediction of amino acid-nucleotide base recognition

scientific article published on 01 September 2008

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

scientific article published in June 1994

Evaluation of deuterium isotope effects in normal-phase LC-MS-MS separations using a molecular modeling approach.

scientific article

Experimental quantum chemistry: photoelectron spectroscopy of organotransition-metal complexes

scholarly article by Dennis L Lichtenberger & Glen E. Kellogg published October 1987 in Accounts of Chemical Research

Factors influencing protein tyrosine nitration--structure-based predictive models.

scientific article published on 21 December 2010

Fine tuning of the active site modulates specificity in the interaction of O-acetylserine sulfhydrylase isozymes with serine acetyltransferase

scientific article published on 19 September 2012

Getting it right: modeling of pH, solvent and "nearly" everything else in virtual screening of biological targets

scientific article

HINT predictive analysis of binding between retinol binding protein and hydrophobic ligands.

scientific article published in September 2000

Homology model of the CDK1/cyclin B complex.

scientific article published in April 2005

Hydropathic analysis and biological evaluation of stilbene derivatives as colchicine site microtubule inhibitors with anti-leukemic activity

scientific article

Hydropathic analysis and comparison of KcsA and Shaker potassium channels

scientific article published in November 2007

Hydropathic analysis of the free energy differences in anthracycline antibiotic binding to DNA

scientific article

Identification of Small-Molecule Inhibitors against Meso-2, 6-Diaminopimelate Dehydrogenase from Porphyromonas gingivalis

scientific article

Identification of quercitrin as an inhibitor of the p90 S6 ribosomal kinase (RSK): structure of its complex with the N-terminal domain of RSK2 at 1.8 Å resolution

scientific article

Inexpensive and high‐precision digital power supply and counting interface for UPS, XPS, and Auger spectrometers

Inhibiting Pneumococcal Surface Antigen A (PsaA) with Small Molecules Discovered through Virtual Screening: Steps toward Validating a Potential Target for Streptococcus pneumoniae

scientific article published on 21 November 2018

Inhibition of hendra virus fusion.

scientific article

Intuitive, but not simple: including explicit water molecules in protein-protein docking simulations improves model quality.

scientific article

Irreversible inhibition of CYP2D6 by (-)-chloroephedrine, a possible impurity in methamphetamine.

scientific article published in December 2002

Isozyme-specific ligands for O-acetylserine sulfhydrylase, a novel antibiotic target

scientific article

KEY, LOCK, and LOCKSMITH: complementary hydropathic map predictions of drug structure from a known receptor-receptor structure from known drugs

scientific article published on December 1, 1992

Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules

scientific article published on 2 February 2006

Molecular basis of E. coli L-threonine aldolase catalytic inactivation at low pH.

scientific article

Nitration of the tumor suppressor protein p53 at tyrosine 327 promotes p53 oligomerization and activation.

scientific article

Novel inhibitors of anthrax edema factor

scientific article

On the specificity of heparin/heparan sulfate binding to proteins. Anion-binding sites on antithrombin and thrombin are fundamentally different

scientific article

Ortho group activation of a bromopyrrole ester in Suzuki-Miyaura cross-coupling reactions: Application to the synthesis of new microtubule depolymerizing agents with potent cytotoxic activities.

scientific article

Paramyxovirus receptor-binding molecules: engagement of one site on the hemagglutinin-neuraminidase protein modulates activity at the second site

scientific article

Predicting the molecular interactions of CRIP1a-cannabinoid 1 receptor with integrated molecular modeling approaches

scientific article

Premature activation of the paramyxovirus fusion protein before target cell attachment with corruption of the viral fusion machinery

scientific article published on 28 July 2011

Principles of electronic structure in transition metal complexes. Additive ligand electronic effects and core–valence ionization correlations for Mo(CO)6−n(PMe3)n where n=0, 1, 2, 3

Relative strengths of early transition metal M-H and M-C bonds in substituted niobocenes and tantalocenes. Thermodynamic trends, and electronic factors of olefin insertion into a metal-hydride bond

scientific article published in 1989

Robust Classification of “Relevant” Water Molecules in Putative Protein Binding Sites

scientific article published on 31 January 2008

Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 3. The Free Energy Contribution of Structural Water Molecules in HIV-1 Protease Complexes

article

Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water

scientific article published in June 2002

Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2. Computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes

scientific article published in October 2003

Structural modelling and mutagenesis of human cytomegalovirus alkaline nuclease UL98

scientific article

Structure-activity relationship (SAR) studies of 3-(2-amino-ethyl)-5-(4-ethoxy-benzylidene)-thiazolidine-2,4-dione: development of potential substrate-specific ERK1/2 inhibitors.

scientific article published on 18 September 2009

Structure-activity relationships of retro-dihydrochalcones isolated from Tacca sp.

scientific article

Synthesis, structure-affinity relationships, and modeling of AMDA analogs at 5-HT2A and H1 receptors: structural factors contributing to selectivity.

scientific article published on 13 August 2009

Target flexibility: an emerging consideration in drug discovery and design

scientific article published on 12 September 2008

Targeting cystalysin, a virulence factor of treponema denticola-supported periodontitis

scientific article

The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery.

scientific article

The consequences of scoring docked ligand conformations using free energy correlations.

scientific article

Tools for building a comprehensive modeling system for virtual screening under real biological conditions: The Computational Titration algorithm

scientific article

Tyrosine nitration of IkappaBalpha: a novel mechanism for NF-kappaB activation.

scientific article published on 02 October 2007

Unintended consequences? Water molecules at biological and crystallographic protein-protein interfaces

scientific article

Using active site mapping and receptor-based pharmacophore tools: prelude to docking and de novo/fragment-based ligand design.

scientific article published in January 2011

Water: How to evaluate its contribution in protein-ligand interactions

article by Pietro Cozzini et al published 2005 in International Journal of Quantum Chemistry

Web application for studying the free energy of binding and protonation states of protein-ligand complexes based on HINT.

scientific article published on 25 June 2009

Which aminoglycoside ring is most important for binding? A hydropathic analysis of gentamicin, paromomycin, and analogues.

scientific article

List of works by Glen E. Kellogg

1,2-dithiole-3-ones as potent inhibitors of the bacterial 3-ketoacyl acyl carrier protein synthase III (FabH)

3,5-Disubstituted-thiazolidine-2,4-dione analogs as anticancer agents: design, synthesis and biological characterization.

3d interaction homology: The structurally known rotamers of tyrosine derive from a surprisingly limited set of information-rich hydropathic interaction environments described by maps.

A computational model for anthracycline binding to DNA: tuning groove-binding intercalators for specific sequences.

A molecular model to explain paclitaxel and docetaxel sensitivity changes through adduct formation with primary amines in electrospray ionization mass spectrometry.

A second receptor binding site on human parainfluenza virus type 3 hemagglutinin-neuraminidase contributes to activation of the fusion mechanism

Anti-cytomegalovirus activity of the anthraquinone atanyl blue PRL.

Applying induced fit in drug discovery: square pegs and round holes?

Binding mode characterization of 6α- and 6β-N-heterocyclic substituted naltrexamine derivatives via docking in opioid receptor crystal structures and site-directed mutagenesis studies: application of the 'message-address' concept in development of m

Biological Characterization of an Improved Pyrrole-Based Colchicine Site Agent Identified through Structure-Based Design

Biological characterization of 3-(2-amino-ethyl)-5-[3-(4-butoxyl-phenyl)-propylidene]-thiazolidine-2,4-dione (K145) as a selective sphingosine kinase-2 inhibitor and anticancer agent

Bound water at protein-protein interfaces: partners, roles and hydrophobic bubbles as a conserved motif

Comparative docking study of anibamine as the first natural product CCR5 antagonist in CCR5 homology models.

Complexity in modeling and understanding protonation states: computational titration of HIV-1-protease-inhibitor complexes

Computational analysis of structure-based interactions and ligand properties can predict efflux effects on antibiotics.

Computational methodology for estimating changes in free energies of biomolecular association upon mutation. The importance of bound water in dimer-tetramer assembly for beta 37 mutant hemoglobins.

Computational titration analysis of a multiprotic HIV-1 protease-ligand complex.

Correct protonation states and relevant waters = better computational simulations?

Crystal structure of carbonmonoxy sickle hemoglobin in R-state conformation.

Design of O -Acetylserine Sulfhydrylase Inhibitors by Mimicking Nature

Design, syntheses, and pharmacological characterization of 17-cyclopropylmethyl-3,14β-dihydroxy-4,5α-epoxy-6α-(isoquinoline-3'-carboxamido)morphinan analogues as opioid receptor ligands

Design, synthesis and biological evaluation of novel stilbene-based antitumor agents.

Design, synthesis, and biological evaluation of substrate-competitive inhibitors of C-terminal Binding Protein (CtBP).

Developing novel C-4 analogues of pyrrole-based antitubulin agents: weak but critical hydrogen bonding in the colchicine site.

Development of water soluble derivatives of cis-3, 4', 5-trimethoxy-3'-aminostilbene for optimization and use in cancer therapy.

Diaminopimelic acid (DAP) analogs bearing isoxazoline moiety as selective inhibitors against meso-diaminopimelate dehydrogenase (m-Ddh) from Porphyromonas gingivalis.

Docking and hydropathic scoring of polysubstituted pyrrole compounds with antitubulin activity.

E-state fields: applications to 3D QSAR.

Effect of distamycin on chlorambucil-induced mutagenesis in pZ189: evidence of a role for minor groove alkylation at adenine N-3.

Electronic structure and bonding characteristics of cyclopentadienyl d8 metal-ligand complexes. Core and valence ionization study of CpM(CO)2 where M = Co and Rh and Cp = .eta.5-C5H5 and .eta.5-C5Me5

Electronic structure factors of carbon-hydrogen bond activation. The photoelectron spectroscopy of (cyclohexenyl)manganese tricarbonyl

Energetics of the protein-DNA-water interaction

Energy-based prediction of amino acid-nucleotide base recognition

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

Evaluation of deuterium isotope effects in normal-phase LC-MS-MS separations using a molecular modeling approach.

Experimental quantum chemistry: photoelectron spectroscopy of organotransition-metal complexes

Factors influencing protein tyrosine nitration--structure-based predictive models.

Fine tuning of the active site modulates specificity in the interaction of O-acetylserine sulfhydrylase isozymes with serine acetyltransferase

Getting it right: modeling of pH, solvent and "nearly" everything else in virtual screening of biological targets

HINT predictive analysis of binding between retinol binding protein and hydrophobic ligands.

Homology model of the CDK1/cyclin B complex.

Hydropathic analysis and biological evaluation of stilbene derivatives as colchicine site microtubule inhibitors with anti-leukemic activity

Hydropathic analysis and comparison of KcsA and Shaker potassium channels

Hydropathic analysis of the free energy differences in anthracycline antibiotic binding to DNA

Identification of Small-Molecule Inhibitors against Meso-2, 6-Diaminopimelate Dehydrogenase from Porphyromonas gingivalis

Identification of quercitrin as an inhibitor of the p90 S6 ribosomal kinase (RSK): structure of its complex with the N-terminal domain of RSK2 at 1.8 Å resolution

Inexpensive and high‐precision digital power supply and counting interface for UPS, XPS, and Auger spectrometers

Inhibiting Pneumococcal Surface Antigen A (PsaA) with Small Molecules Discovered through Virtual Screening: Steps toward Validating a Potential Target for Streptococcus pneumoniae

Inhibition of hendra virus fusion.

Intuitive, but not simple: including explicit water molecules in protein-protein docking simulations improves model quality.

Irreversible inhibition of CYP2D6 by (-)-chloroephedrine, a possible impurity in methamphetamine.

Isozyme-specific ligands for O-acetylserine sulfhydrylase, a novel antibiotic target

KEY, LOCK, and LOCKSMITH: complementary hydropathic map predictions of drug structure from a known receptor-receptor structure from known drugs

Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules

Molecular basis of E. coli L-threonine aldolase catalytic inactivation at low pH.

Nitration of the tumor suppressor protein p53 at tyrosine 327 promotes p53 oligomerization and activation.

Novel inhibitors of anthrax edema factor

On the specificity of heparin/heparan sulfate binding to proteins. Anion-binding sites on antithrombin and thrombin are fundamentally different

Ortho group activation of a bromopyrrole ester in Suzuki-Miyaura cross-coupling reactions: Application to the synthesis of new microtubule depolymerizing agents with potent cytotoxic activities.

Paramyxovirus receptor-binding molecules: engagement of one site on the hemagglutinin-neuraminidase protein modulates activity at the second site

Predicting the molecular interactions of CRIP1a-cannabinoid 1 receptor with integrated molecular modeling approaches

Premature activation of the paramyxovirus fusion protein before target cell attachment with corruption of the viral fusion machinery

Principles of electronic structure in transition metal complexes. Additive ligand electronic effects and core–valence ionization correlations for Mo(CO)6−n(PMe3)n where n=0, 1, 2, 3

Relative strengths of early transition metal M-H and M-C bonds in substituted niobocenes and tantalocenes. Thermodynamic trends, and electronic factors of olefin insertion into a metal-hydride bond

Robust Classification of “Relevant” Water Molecules in Putative Protein Binding Sites

Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 3. The Free Energy Contribution of Structural Water Molecules in HIV-1 Protease Complexes

Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water

Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2. Computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes

Structural modelling and mutagenesis of human cytomegalovirus alkaline nuclease UL98

Structure-activity relationship (SAR) studies of 3-(2-amino-ethyl)-5-(4-ethoxy-benzylidene)-thiazolidine-2,4-dione: development of potential substrate-specific ERK1/2 inhibitors.

Structure-activity relationships of retro-dihydrochalcones isolated from Tacca sp.

Synthesis, structure-affinity relationships, and modeling of AMDA analogs at 5-HT2A and H1 receptors: structural factors contributing to selectivity.

Target flexibility: an emerging consideration in drug discovery and design

Targeting cystalysin, a virulence factor of treponema denticola-supported periodontitis

The Roles of Water in the Protein Matrix: A Largely Untapped Resource for Drug Discovery.

The consequences of scoring docked ligand conformations using free energy correlations.

Tools for building a comprehensive modeling system for virtual screening under real biological conditions: The Computational Titration algorithm

Tyrosine nitration of IkappaBalpha: a novel mechanism for NF-kappaB activation.

Unintended consequences? Water molecules at biological and crystallographic protein-protein interfaces