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Hydrogen bonding

The Relationship between Aggregation and Toxicity of Polyglutamine-Containing Ataxin-3 in the Intracellular Environment of Escherichia coli

Gaetano Invernizzi, Francesco A. Aprile, [ ... ], Maria E. Regonesi

Virtual Screening and Biological Evaluation of Inhibitors Targeting the XPA-ERCC1 Interaction

Khaled H. Barakat, Lars P. Jordheim, [ ... ], Jack A. Tuszynski

Binding Modes of Peptidomimetics Designed to Inhibit STAT3

Ankur Dhanik, John S. McMurray, Lydia E. Kavraki

Deletional Protein Engineering Based on Stable Fold

Govindan Raghunathan, Nagasundarapandian Soundrarajan, [ ... ], Sun-Gu Lee

Using RosettaLigand for Small Molecule Docking into Comparative Models

Kristian W. Kaufmann, Jens Meiler

Binding of an Indenoisoquinoline to the Topoisomerase-DNA Complex Induces Reduction of Linker Mobility and Strengthening of Protein-DNA Interaction

Giordano Mancini, Ilda D’Annessa, [ ... ], Alessandro Desideri

An Integrated In Silico Approach to Design Specific Inhibitors Targeting Human Poly(A)-Specific Ribonuclease

Dimitrios Vlachakis, Athanasia Pavlopoulou, [ ... ], Sophia Kossida

Structural and Biochemical Studies on ATP Binding and Hydrolysis by the Escherichia coli RNA Chaperone Hfq

Hermann Hämmerle, Mads Beich-Frandsen, [ ... ], Udo Bläsi

Identification of PPARgamma Partial Agonists of Natural Origin (I): Development of a Virtual Screening Procedure and In Vitro Validation

Laura Guasch, Esther Sala, [ ... ], Santiago Garcia-Vallvé

A Single Glycine-Alanine Exchange Directs Ligand Specificity of the Elephant Progestin Receptor

Michael Wierer, Anna K. Schrey, [ ... ], Heinrich H. D. Meyer

The Role of Water in Activation Mechanism of Human N-Formyl Peptide Receptor 1 (FPR1) Based on Molecular Dynamics Simulations

Shuguang Yuan, Umesh Ghoshdastider, [ ... ], Slawomir Filipek

Limits of Ligand Selectivity from Docking to Models: In Silico Screening for A₁ Adenosine Receptor Antagonists

Peter Kolb, Khai Phan, [ ... ], Kenneth A. Jacobson

Inside the Mind of a Medicinal Chemist: The Role of Human Bias in Compound Prioritization during Drug Discovery

Peter S. Kutchukian, Nadya Y. Vasilyeva, [ ... ], Natasja Brooijmans

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