Search Results - "Penzotti, Julie E."

A Computational Ensemble Pharmacophore Model for Identifying Substrates of P-Glycoprotein by Penzotti, Julie E, Lamb, Michelle L, Evensen, Erik, Grootenhuis, Peter D. J

“…P-glycoprotein (P-gp) functions as a drug efflux pump, mediating multidrug resistance and limiting the efficacy of many drugs. Clearly, identification of…”
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A Rapid Computational Method for Lead Evolution:  Description and Application to α1-Adrenergic Antagonists by Bradley, Erin K, Beroza, Paul, Penzotti, Julie E, Grootenhuis, Peter D. J, Spellmeyer, David C, Miller, Jennifer L

“…The high failure rate of drugs in the development phase requires a strategy to reduce risks by generating lead candidates from different chemical classes. We…”
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A Structural Snapshot of an Intermediate on the Streptavidin-Biotin Dissociation Pathway by Freitag, Stefanie, Chu, Vano, Penzotti, Julie E., Klumb, Lisa A., To, Richard, Hyre, David, Le Trong, Isolde, Lybrand, Terry P., Stenkamp, Ronald E., Stayton, Patrick S.

“…It is currently unclear whether small molecules dissociate from a protein binding site along a defined pathway or through a collection of dissociation…”
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Active Site of Bee Venom Phospholipase A2:  The Role of Histidine-34, Aspartate-64 and Tyrosine-87 by Annand, Robert R, Kontoyianni, Maria, Penzotti, Julie E, Dudler, Thomas, Lybrand, Terry P, Gelb, Michael H

“…In bee venom phospholipase A2, histidine-34 probably functions as a Brønsted base to deprotonate the attacking water. Aspartate-64 and tyrosine-87 form a…”
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Feature-map vectors: a new class of informative descriptors for computational drug discovery by Landrum, Gregory A, Penzotti, Julie E, Putta, Santosh

“…In order to develop robust machine-learning or statistical models for predicting biological activity, descriptors that capture the essence of the…”
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Conformation Mining:  An Algorithm for Finding Biologically Relevant Conformations by Putta, Santosh, Landrum, Gregory A, Penzotti, Julie E

“…Discovering essential features shared by active compounds, an important step in drug-design, is complicated by conformational flexibility. We present a new…”
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Early mechanistic events in biotin dissociation from streptavidin by Stenkamp, Ronald E, Lybrand, Terry P, Stayton, Patrick S, Hyre, David E, Amon, Lynn M, Penzotti, Julie E, Le Trong, Isolde

“…The streptavidin-biotin system has provided a unique opportunity to investigate the molecular details of ligand dissociation pathways. An underlying…”
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Structural Basis of Specificity and Degeneracy of T Cell Recognition: Pluriallelic Restriction of T Cell Responses to a Peptide Antigen Involves Both Specific and Promiscuous Interactions Between the T Cell Receptor, Peptide, and HLA-DR by Doherty, Derek G, Penzotti, Julie E, Koelle, David M, Kwok, William W, Lybrand, Terry P, Masewicz, Susan, Nepom, Gerald T

“…TCR engagement of peptide-MHC class II ligands involves specific contacts between the TCR and residues on both the MHC and peptide molecules. We have used…”
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Lead-Discovery of bis-Aromatic Alkynes: A Novel Class of Herbicides by Jutta Glock, Peter D. J. Grootenhuis, Steven Bondy, Daniel D. Comer, Soan Cheng, Arthur Steiger, Martin Zeller, Grit Laue, Adrian Friedmann, Olivier Jacob, Mafalda Nina, Hans-Jürg Widmer, Klaus Kreuz, Julie E. Penzotti, Hans Brunner, James Allen, Thierry Niderman, Hans Ulrich Haas, Renold Chollet, Martin Eberle, Peter Renold, William Lutz, Jürg Ehrler, Marian Valentini, Markus Walti, Evelyne Sieger, Thomas Vettiger, G. Wayne Craig

“…The search for new active molecules with novel modes of action and desirable physical properties is an ongoing endeavour. This publication describes the…”
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Three-Dimensional Models for Agonist and Antagonist Complexes with β2 Adrenergic Receptor by Kontoyianni, Maria, DeWeese, Carol, Penzotti, Julie E, Lybrand, Terry P

“…Computer-modeling techniques have been used to generate docked complexes for a series of β adrenergic agonists and antagonists with a three-dimensional model…”
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A Molecular Model of Myelin Oligodendrocyte Glycoprotein by Hjelmström, Peter, Penzotti, Julie E., Henne, Randal M., Lybrand, Terry P.

“…: Myelin oligodendrocyte glycoprotein (MOG) is a protein on the surface of myelin sheaths. It is a putative target of the autoimmune attack in the inflammatory…”
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Predicting ADME properties and side effects: the BioPrint approach by Krejsa, Cecile M, Horvath, Dragos, Rogalski, Sherri L, Penzotti, Julie E, Mao, Boryeu, Barbosa, Frédérique, Migeon, Jacques C

“…Computational methods are increasingly used to streamline and enhance the lead discovery and optimization process. However, accurate prediction of absorption,…”
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Building predictive ADMET models for early decisions in drug discovery by Penzotti, Julie E, Landrum, Gregory A, Putta, Santosh

“…This review discusses the current challenges facing researchers developing computational models to predict absorption, distribution, metabolism, excretion and…”
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Streptavidin–biotin binding energetics by Stayton, Patrick S, Freitag, Stefanie, Klumb, Lisa A, Chilkoti, Ashutosh, Chu, Vano, Penzotti, Julie E, To, Richard, Hyre, David, Le Trong, Isolde, Lybrand, Terry P, Stenkamp, Ronald E

“…The high affinity energetics in the streptavidin–biotin system provide an excellent model system for studying how proteins balance enthalpic and entropic…”
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A generalized electrocardiographic spherical shells model with emphasis on the paced infarcted heart by Juhlin, S.P., Malkin, R.A., Penzotti, J.E., Pilkington, T.C., Plonsey, R.

“…The spherical shells model (SSM) is a useful tool for qualitative investigations of the electrical events in the thorax during a heart beat. The authors…”
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A Rapid Computational Method for Lead Evolution:  Description and Application to α 1 -Adrenergic Antagonists by Bradley, Erin K., Beroza, Paul, Penzotti, Julie E., Grootenhuis, Peter D. J., Spellmeyer, David C., Miller, Jennifer L.

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A Structural Model for TCR Recognition of the HLA Class II Shared Epitope Sequence Implicated in Susceptibility to Rheumatoid Arthritis by Penzotti, Julie E., Doherty, Derek, Lybrand, Terry P., Nepom, Gerald T.

“…HLA molecules associated with rheumatoid arthritis (RA) contain a discrete structural element known as the shared epitope, a set of conserved amino acid…”
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Active Site of Bee Venom Phospholipase A 2 :  The Role of Histidine-34, Aspartate-64 and Tyrosine-87 by Annand, Robert R., Kontoyianni, Maria, Penzotti, Julie E., Dudler, Thomas, Lybrand, Terry P., Gelb, Michael H.

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Three-dimensional models for agonist and antagonist complexes with beta 2 adrenergic receptor by Kontoyianni, M, DeWeese, C, Penzotti, J E, Lybrand, T P

“…Computer-modeling techniques have been used to generate docked complexes for a series of beta adrenergic agonists and antagonists with a three-dimensional…”
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Use of T cell receptor/HLA-DRB104 molecular modeling to predict site-specific interactions for the DR shared epitope associated with rheumatoid arthritis by Penzotti, J E, Nepom, G T, Lybrand, T P

“…To use molecular modeling tools to analyze the potential structural basis for the genetic association of rheumatoid arthritis (RA) with the major…”
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