Glen E Kellogg

发表

Target flexibility: an emerging consideration in drug discovery and design.

Holger Gohlke, Garrett M Morris, Francesca Fanelli, 2008, Journal of medicinal chemistry.

A computational tool to optimize ligand selectivity between two similar biomacromolecular targets

Glen E Kellogg, Deliang L Chen, 2005, J. Comput. Aided Mol. Des..

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

Anna Marabotti, Pietro Cozzini, Glen E Kellogg, 2002, Journal of medicinal chemistry.

The Importance of Being Exhaustive. Optimization of Bridging Structural Water Molecules and Water Networks in Models of Biological Systems

Glen E Kellogg, G. Kellogg, Deliang L. Chen, 2004, Chemistry & biodiversity.

Energetics of the protein-DNA-water interaction

Anna Marabotti, Pietro Cozzini, Glen E Kellogg, 2007, BMC Structural Biology.

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

Glen E Kellogg, Mostafa H. Ahmed, G. Kellogg, 2015, Proteins.

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.

Pietro Cozzini, Glen E Kellogg, Francesca Spyrakis, 2004, Journal of medicinal chemistry.

Targeting Cystalysin, a Virulence Factor of Treponema denticola‐Supported Periodontitis

Pietro Cozzini, Glen E Kellogg, Francesca Spyrakis, 2014, ChemMedChem.

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

Pietro Cozzini, Glen E Kellogg, Francesca Spyrakis, 2004, Journal of the American Chemical Society.

Intuitive, but not simple: Including explicit water molecules in protein–protein docking simulations improves model quality

Glen E Kellogg, Hardik I. Parikh, G. Kellogg, 2014, Proteins.

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.

Pietro Cozzini, Glen E Kellogg, Donald J Abraham, 2003, Journal of medicinal chemistry.

Novel inhibitors of anthrax edema factor.

Glen E Kellogg, Milind Misra, Catherine H Schein, 2008, Bioorganic & medicinal chemistry.

How to deal with low-resolution target structures: using SAR, ensemble docking, hydropathic analysis, and 3D-QSAR to definitively map the αβ-tubulin colchicine site.

Glen E Kellogg, Chenxiao Da, G. Kellogg, 2013, Journal of medicinal chemistry.

3D QSAR in modern drug design.

Glen E Kellogg, S. Semus, G. Kellogg, 2003, EXS.

Free energy of ligand binding to protein: evaluation of the contribution of water molecules by computational methods.

Anna Marabotti, Pietro Cozzini, Glen E Kellogg, 2004, Current medicinal chemistry.

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.

Pietro Cozzini, Glen E Kellogg, Francesca Spyrakis, 2006, Journal of molecular biology.

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

Glen E Kellogg, G. Kellogg, J. N. Scarsdale, 2003, Nucleic acids research.

Complexity in Modeling and Understanding Protonation States: Computational Titration of HIV‐1‐Protease–Inhibitor Complexes

Pietro Cozzini, Glen E Kellogg, Francesca Spyrakis, 2007, Chemistry & biodiversity.

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

Glen E Kellogg, G. Kellogg, D. Cashman, 2004, Journal of medicinal chemistry.

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

Pietro Cozzini, Glen E Kellogg, Francesca Spyrakis, 2004, Journal of molecular graphics & modelling.

Hydrophobicity--shake flasks, protein folding and drug discovery.

Glen E Kellogg, Aurijit Sarkar, G. Kellogg, 2010, Current topics in medicinal chemistry.

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

Pietro Cozzini, Glen E Kellogg, Francesca Spyrakis, 2013, Biochimica et biophysica acta.

Robust classification of "relevant" water molecules in putative protein binding sites.

Pietro Cozzini, Glen E Kellogg, Francesca Spyrakis, 2008, Journal of medicinal chemistry.