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Molecular structure

Crystal Structure of the FLT3 Kinase Domain Bound to the Inhibitor Quizartinib (AC220)

Julie A. Zorn, Qi Wang, [ ... ], John Kuriyan

Structure of HI-6•Sarin-Acetylcholinesterase Determined by X-Ray Crystallography and Molecular Dynamics Simulation: Reactivator Mechanism and Design

Fredrik Ekström, Andreas Hörnberg, [ ... ], Yuan-Ping Pang

Isolation of Cell Nuclei Using Inert Macromolecules to Mimic the Crowded Cytoplasm

Ronald Hancock, Yasmina Hadj-Sahraoui

Crystal Structures of Three Classes of Non-Steroidal Anti-Inflammatory Drugs in Complex with Aldo-Keto Reductase 1C3

Jack U. Flanagan, Yuliana Yosaatmadja, [ ... ], Christopher J. Squire

Structural Insights into Human Peroxisome Proliferator Activated Receptor Delta (PPAR-Delta) Selective Ligand Binding

Fernanda A. H. Batista, Daniela B. B. Trivella, [ ... ], Igor Polikarpov

Predicting Inactive Conformations of Protein Kinases Using Active Structures: Conformational Selection of Type-II Inhibitors

Min Xu, Lu Yu, [ ... ], Qiang Huang

Chemoinformatic Analysis of GRAS (Generally Recognized as Safe) Flavor Chemicals and Natural Products

José L. Medina-Franco, Karina Martínez-Mayorga, Terry L. Peppard, Alberto Del Rio

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

SPR-based fragment screening with neurotensin receptor 1 generates novel small molecule ligands

Sylwia Huber, Fabio Casagrande, [ ... ], Michael Hennig

Easy DNA Modeling and More with GraphiteLifeExplorer

Samuel Hornus, Bruno Lévy, Damien Larivière, Eric Fourmentin

Coarse-Grained/Molecular Mechanics of the TAS2R38 Bitter Taste Receptor: Experimentally-Validated Detailed Structural Prediction of Agonist Binding

Alessandro Marchiori, Luciana Capece, [ ... ], Wolfgang Meyerhof

Structural Basis of Microtubule Destabilization by Potent Auristatin Anti-Mitotics

Andrew B. Waight, Katja Bargsten, [ ... ], Andrea E. Prota

Dendrimers Bind Antioxidant Polyphenols and cisPlatin Drug

Amine Abderrezak, Philippe Bourassa, [ ... ], Heidar-Ali Tajmir-Riahi

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