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Molecular structure

Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay

Polina V. Oliferenko, Alexander A. Oliferenko, [ ... ], Alan R. Katritzky

Structural Basis of Microtubule Destabilization by Potent Auristatin Anti-Mitotics

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

Inhibition of α-Synuclein Fibrillization by Dopamine Is Mediated by Interactions with Five C-Terminal Residues and with E83 in the NAC Region

Fernando E. Herrera, Alessandra Chesi, [ ... ], Paolo Carloni

Liquid Chromatography Electrospray Ionization Tandem Mass Spectrometric (LC/ESI-MS/MS) Study for the Identification and Characterization of In Vivo Metabolites of Cisplatin in Rat Kidney Cancer Tissues: Online Hydrogen/Deuterium (H/D) Exchange Study

Raju Bandu, Hyun Soo Ahn, [ ... ], Kwang Pyo Kim

Decorin Core Protein (Decoron) Shape Complements Collagen Fibril Surface Structure and Mediates Its Binding

Joseph P. R. O. Orgel, Aya Eid, [ ... ], John E. Scott

Identification of Novel Human Dipeptidyl Peptidase-IV Inhibitors of Natural Origin (Part I): Virtual Screening and Activity Assays

Laura Guasch, Maria José Ojeda, [ ... ], Gerard Pujadas

Structures of an Apo and a Binary Complex of an Evolved Archeal B Family DNA Polymerase Capable of Synthesising Highly Cy-Dye Labelled DNA

Samantha A. Wynne, Vitor B. Pinheiro, Philipp Holliger, Andrew G. W. Leslie

Structure of a Murine Norovirus NS6 Protease-Product Complex Revealed by Adventitious Crystallisation

Eoin N. Leen, Gabriela Baeza, Stephen Curry

Fully Flexible Docking of Medium Sized Ligand Libraries with RosettaLigand

Samuel DeLuca, Karen Khar, Jens Meiler

2.7 Å cryo-EM structure of vitrified M. musculus H-chain apoferritin from a compact 200 keV cryo-microscope

Farzad Hamdi, Christian Tüting, [ ... ], Panagiotis L. Kastritis

Identification of Novel Aldose Reductase Inhibitors from Spices: A Molecular Docking and Simulation Study

Priya Antony, Ranjit Vijayan

Glycine Insertion Makes Yellow Fluorescent Protein Sensitive to Hydrostatic Pressure

Tomonobu M. Watanabe, Katsumi Imada, [ ... ], Toshio Yanagida

Towards Ligand Docking Including Explicit Interface Water Molecules

Gordon Lemmon, Jens Meiler

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