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Protein structure databases

SWEETLEAD: an In Silico Database of Approved Drugs, Regulated Chemicals, and Herbal Isolates for Computer-Aided Drug Discovery

Paul A. Novick, Oscar F. Ortiz, [ ... ], Vijay S. Pande

Identification of New Sphingomyelinases D in Pathogenic Fungi and Other Pathogenic Organisms

Camila Dias-Lopes, Izabella A. P. Neshich, [ ... ], Liza Felicori

Tracking 20 Years of Compound-to-Target Output from Literature and Patents

Christopher Southan, Peter Varkonyi, [ ... ], Sorel Muresan

Classification of α-Helical Membrane Proteins Using Predicted Helix Architectures

Sindy Neumann, Angelika Fuchs, Barbara Hummel, Dmitrij Frishman

Confidence-Guided Local Structure Prediction with HHfrag

Ivan Kalev, Michael Habeck

Comparative Analysis of the Tyr-Kinases CapB1 and CapB2 Fused to Their Cognate Modulators CapA1 and CapA2 from Staphylococcus aureus

Jakub Gruszczyk, Vanesa Olivares-Illana, [ ... ], Sylvie Nessler

Dynamics of Bcl-xL in Water and Membrane: Molecular Simulations

Atanu Maity, Seema Yadav, Chandra S. Verma, Shubhra Ghosh Dastidar

Structural Differences between the Avian and Human H7N9 Hemagglutinin Proteins Are Attributable to Modifications in Salt Bridge Formation: A Computational Study with Implications in Viral Evolution

Marni E. Cueno, Kenichi Imai, Muneaki Tamura, Kuniyasu Ochiai

Structural Characterization of the Binding Interactions of Various Endogenous Estrogen Metabolites with Human Estrogen Receptor α and β Subtypes: A Molecular Modeling Study

Pan Wang, Campbell McInnes, Bao Ting Zhu

The Structure of Neuronal Calcium Sensor-1 in Solution Revealed by Molecular Dynamics Simulations

Luca Bellucci, Stefano Corni, Rosa Di Felice, Emanuele Paci

Cross-Link Guided Molecular Modeling with ROSETTA

Abdullah Kahraman, Franz Herzog, [ ... ], Lars Malmström

Protein Similarity Networks Reveal Relationships among Sequence, Structure, and Function within the Cupin Superfamily

Richard Uberto, Ellen W. Moomaw

Predicting Binding within Disordered Protein Regions to Structurally Characterised Peptide-Binding Domains

Waqasuddin Khan, Fergal Duffy, [ ... ], Catherine Mooney

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