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Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape

• Authors : Basciu, Andrea; Malloci, Giuliano; Pietrucci, Fabio ...

• Source: Journal of Chemical Information and Modeling ; volume 59, issue 4, page 1515-1528 ; ISSN 1549-9596 1549-960X

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Structural Features and Ligand Selectivity for 10 Intermediates in the Activation Process of β2-Adrenergic Receptor

• Authors : Tao Liang; Chuan Li; Xuemei Pu

Subjects: 0301 basic medicine; Work (thermodynamics); Virtual screening

• Source: ACS Omega, Vol 2, Iss 12, Pp 8557-8567 (2017)ACS Omega

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Inactive-to-Active Transition of Human Thymidine Kinase 1 Revealed by Molecular Dynamics Simulations

• Authors : Samanta Makurat; Zoe Cournia; Janusz Rak

Subjects: Protein Conformation; Catalytic Domain; General Chemical Engineering

• Source: Journal of Chemical Information and Modeling

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Cosolvent Analysis Toolkit (CAT): A Robust Hotspot Identification Platform for Cosolvent Simulations of Proteins to Expand the Druggable Proteome

• Authors : Francesc Sabanés Zariquiey; Joao Victor de Souza Cunha; Agnieszka K. Bronowska

Subjects: 0301 basic medicine; Proteome; Macromolecular Substances

• Source: Scientific Reports, Vol 9, Iss 1, Pp 1-14 (2019)Scientific Reports

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Cosolvent Analysis Toolkit (CAT): A Robust Hotspot Identification Platform for Cosolvent Simulations of Proteins to Expand the Druggable Proteome

• Authors : Zariquiey, Francesc Sabanés; de Souza Cunha, Joao Victor; Bronowska, Agnieszka K.

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Modulating Distal Cavities in the α and β Subunits of Human HbA Reveals the Primary Ligand Migration Pathway

• Authors : David H. Maillett; Ivan Birukou; John S. Olson

Subjects: Models, Molecular; Xenon; Molecular model

• Source: Biochemistry. 50:7361-7374

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Protein Pockets: Inventory, Shape, and Comparison

• Authors : Ryan G. Coleman; Kim A. Sharp

Subjects: Models, Molecular; Protein Tyrosine Phosphatase, Non-Receptor Type 1; Surface (mathematics)

• Source: Journal of Chemical Information and Modeling. 50:589-603

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Functional Significance of Hierarchical Tiers in Carbonmonoxy Myoglobin: Conformational Substates and Transitions Studied by Conformational Flooding Simulations

• Authors : Brita G. Schulze; Jeffrey D. Evanseck; H. Grubmueller

Subjects: Chemistry; Ligand; Protein dynamics

• Source: Journal of the American Chemical Society

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