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Biochemical simulations

Early Relaxation Dynamics in the LC 13 T Cell Receptor in Reaction to 172 Altered Peptide Ligands: A Molecular Dynamics Simulation Study

Bernhard Knapp, Georg Dorffner, Wolfgang Schreiner

Correlation Spectroscopy and Molecular Dynamics Simulations to Study the Structural Features of Proteins

Antonio Varriale, Anna Marabotti, [ ... ], Sabato D’Auria

Differential Mechanisms of Activation of the Ang Peptide Receptors AT1, AT2, and MAS: Using In Silico Techniques to Differentiate the Three Receptors

Jeremy W. Prokop, Robson A. S. Santos, Amy Milsted

Mechanisms That Enhance Sustainability of p53 Pulses

Jae Kyoung Kim, Trachette L. Jackson

Enhancing Protein Adsorption Simulations by Using Accelerated Molecular Dynamics

Christian Mücksch, Herbert M. Urbassek

Dynamics of Nanoparticle-Protein Corona Complex Formation: Analytical Results from Population Balance Equations

Faryad Darabi Sahneh, Caterina Scoglio, Jim Riviere

Coarse-Grained/Molecular Mechanics of the TAS2R38 Bitter Taste Receptor: Experimentally-Validated Detailed Structural Prediction of Agonist Binding

Alessandro Marchiori, Luciana Capece, [ ... ], Wolfgang Meyerhof

Variation in Structure of a Protein (H2AX) with Knowledge-Based Interactions

Miriam Fritsche, Ras B. Pandey, Barry L. Farmer, Dieter W. Heermann

Cancer Associated E17K Mutation Causes Rapid Conformational Drift in AKT1 Pleckstrin Homology (PH) Domain

Ambuj Kumar, Rituraj Purohit

Insights into the Folding and Unfolding Processes of Wild-Type and Mutated SH3 Domain by Molecular Dynamics and Replica Exchange Molecular Dynamics Simulations

Wen-Ting Chu, Ji-Long Zhang, [ ... ], Hong-Xing Zhang

Elucidation of the Binding Mechanism of Coumarin Derivatives with Human Serum Albumin

Archit Garg, Darla Mark Manidhar, [ ... ], Rajagopal Subramanyam

BcL-xL Conformational Changes upon Fragment Binding Revealed by NMR

Clémentine Aguirre, Tim ten Brink, [ ... ], Isabelle Krimm

How Ionic Strength Affects the Conformational Behavior of Human and Rat Beta Amyloids – A Computational Study

Zdeněk Kříž, Jiří Klusák, Zdena Krištofíková, Jaroslav Koča

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