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Molecular structure

A Computational Methodology to Screen Activities of Enzyme Variants

Martin R. Hediger, Luca De Vico, [ ... ], Jan H. Jensen

Unusual Structures Are Present in DNA Fragments Containing Super-Long Huntingtin CAG Repeats

Daniel Duzdevich, Jinliang Li, [ ... ], J. Michael Edwardson

Effects of Single Nucleotide Polymorphisms on Human N-Acetyltransferase 2 Structure and Dynamics by Molecular Dynamics Simulation

M. Rajasekaran, Santhanam Abirami, Chinpan Chen

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

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

A Transient Homotypic Interaction Model for the Influenza A Virus NS1 Protein Effector Domain

Philip S. Kerry, Juan Ayllon, [ ... ], Rupert J. Russell

C-ME: A 3D Community-Based, Real-Time Collaboration Tool for Scientific Research and Training

Anand Kolatkar, Kevin Kennedy, [ ... ], Peter Kuhn

Recognition of Anesthetic Barbiturates by a Protein Binding Site: A High Resolution Structural Analysis

Simon Oakley, L. Sangeetha Vedula, [ ... ], Patrick J. Loll

High Resolution Crystal Structure of the Grb2 SH2 Domain with a Phosphopeptide Derived from CD28

Kunitake Higo, Teikichi Ikura, [ ... ], Nobutoshi Ito

Structure of BTK kinase domain with the second-generation inhibitors acalabrutinib and tirabrutinib

David Y. Lin, Amy H. Andreotti

Identification of Small Molecule Inhibitors of PTPσ through an Integrative Virtual and Biochemical Approach

Katie R. Martin, Pooja Narang, [ ... ], Jeffrey P. MacKeigan

Predicting HLA Class I Non-Permissive Amino Acid Residues Substitutions

T. Andrew Binkowski, Susana R. Marino, Andrzej Joachimiak

MESSAR: Automated recommendation of metabolite substructures from tandem mass spectra

Youzhong Liu, Aida Mrzic, [ ... ], Kris Laukens

Structure of the NheA Component of the Nhe Toxin from Bacillus cereus: Implications for Function

Magdah Ganash, Danh Phung, [ ... ], Peter J. Artymiuk

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