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Biochemical simulations

An Integrated Model of Transcription Factor Diffusion Shows the Importance of Intersegmental Transfer and Quaternary Protein Structure for Target Site Finding

Hugo G. Schmidt, Sven Sewitz, Steven S. Andrews, Karen Lipkow

Mg²⁺ Effect on Argonaute and RNA Duplex by Molecular Dynamics and Bioinformatics Implications

Seungyoon Nam, Hyojung Ryu, [ ... ], Jinhyuk Lee

Computational Insights into the Inhibitory Mechanism of Human AKT1 by an Orally Active Inhibitor, MK-2206

Mohd Rehan, Mohd A. Beg, [ ... ], Galila F. Zaher

Sequential Application of Ligand and Structure Based Modeling Approaches to Index Chemicals for Their hH₄R Antagonism

Matteo Pappalardo, Nir Shachaf, [ ... ], Anwar Rayan

Understanding the Mechanism of Atovaquone Drug Resistance in Plasmodium falciparum Cytochrome b Mutation Y268S Using Computational Methods

Bashir A. Akhoon, Krishna P. Singh, [ ... ], Shailendra K. Gupta

TALEs from a Spring – Superelasticity of Tal Effector Protein Structures

Holger Flechsig

A Dynamic View of Molecular Switch Behavior at Serotonin Receptors: Implications for Functional Selectivity

Maria Martí-Solano, Ferran Sanz, Manuel Pastor, Jana Selent

How Modification of Accessible Lysines to Phenylalanine Modulates the Structural and Functional Properties of Horseradish Peroxidase: A Simulation Study

Leila Navapour, Navid Mogharrab, Mehriar Amininasab

Regulation of Nuclear NF-κB Oscillation by a Diffusion Coefficient and Its Biological Implications

Daisuke Ohshima, Kazuhisa Ichikawa

A Novel Bio-Sensor Based on DNA Strand Displacement

Xiaolong Shi, Zhiyu Wang, [ ... ], Zhihua Chen

Break CDK2/Cyclin E1 Interface Allosterically with Small Peptides

Hao Chen, Yunjie Zhao, [ ... ], Shiyong Liu

Molecular Dynamics of CYP2D6 Polymorphisms in the Absence and Presence of a Mechanism-Based Inactivator Reveals Changes in Local Flexibility and Dominant Substrate Access Channels

Parker W. de Waal, Kyle F. Sunden, Laura Lowe Furge

Structural and Energetic Effects of A_2A Adenosine Receptor Mutations on Agonist and Antagonist Binding

Henrik Keränen, Hugo Gutiérrez-de-Terán, Johan Åqvist

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