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Biochemical simulations

Protein NMR Structures Refined without NOE Data

Hyojung Ryu, Tae-Rae Kim, [ ... ], Jinhyuk Lee

Study of the Affinity between the Protein Kinase PKA and Peptide Substrates Derived from Kemptide Using Molecular Dynamics Simulations and MM/GBSA

Karel Mena-Ulecia, Ariela Vergara-Jaque, [ ... ], Julio Caballero

Interaction between Nbp35 and Cfd1 Proteins of Cytosolic Fe-S Cluster Assembly Reveals a Stable Complex Formation in Entamoeba histolytica

Shadab Anwar, Manas Ranjan Dikhit, [ ... ], Vahab Ali

Mechanism of the Exchange Reaction in HRAS from Multiscale Modeling

Abhijeet Kapoor, Alex Travesset

Investigation of the Josephin Domain Protein-Protein Interaction by Molecular Dynamics

Marco A. Deriu, Gianvito Grasso, [ ... ], Umberto Morbiducci

Skewed Brownian Fluctuations in Single-Molecule Magnetic Tweezers

Daniel R. Burnham, Iwijn De Vlaminck, Thomas Henighan, Cees Dekker

The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations

Xiaotian Sun, Zhiwei Feng, [ ... ], Youyong Li

The Mechanisms of Plant Cell Wall Deconstruction during Enzymatic Hydrolysis

Lisbeth G. Thygesen, Emil E. Thybring, Katja S. Johansen, Claus Felby

On the Improvement of Free-Energy Calculation from Steered Molecular Dynamics Simulations Using Adaptive Stochastic Perturbation Protocols

Ognjen Perišić, Hui Lu

Search for β₂ Adrenergic Receptor Ligands by Virtual Screening via Grid Computing and Investigation of Binding Modes by Docking and Molecular Dynamics Simulations

Qifeng Bai, Yonghua Shao, [ ... ], Xiaojun Yao

Energetic Changes Caused by Antigenic Module Insertion in a Virus-Like Particle Revealed by Experiment and Molecular Dynamics Simulations

Lin Zhang, Ronghong Tang, [ ... ], Yan Sun

Cross Dimerization of Amyloid-β and αSynuclein Proteins in Aqueous Environment: A Molecular Dynamics Simulations Study

Jaya C. Jose, Prathit Chatterjee, Neelanjana Sengupta

In Silico Insights into Protein-Protein Interactions and Folding Dynamics of the Saposin-Like Domain of Solanum tuberosum Aspartic Protease

Dref C. De Moura, Brian C. Bryksa, Rickey Y. Yada

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