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Biochemical simulations

A Molecular Switch Driving Inactivation in the Cardiac K⁺ Channel hERG

David A. Köpfer, Ulrike Hahn, [ ... ], Ulrich Zachariae

Mg²⁺ in the Major Groove Modulates B-DNA Structure and Dynamics

Marc Guéroult, Olivier Boittin, [ ... ], Brigitte Hartmann

Conformational Analysis of Clostridium difficile Toxin B and Its Implications for Substrate Recognition

Rebecca Swett, G. Andrés Cisneros, Andrew L. Feig

Loop 7 of E2 Enzymes: An Ancestral Conserved Functional Motif Involved in the E2-Mediated Steps of the Ubiquitination Cascade

Elena Papaleo, Nicola Casiraghi, [ ... ], Luca De Gioia

The Impact of Small Molecule Binding on the Energy Landscape of the Intrinsically Disordered Protein C-Myc

Julien Michel, Rémi Cuchillo

Prediction of Chemical-Protein Interactions Network with Weighted Network-Based Inference Method

Feixiong Cheng, Yadi Zhou, [ ... ], Yun Tang

Simulating Molecular Mechanisms of the MDM2-Mediated Regulatory Interactions: A Conformational Selection Model of the MDM2 Lid Dynamics

Gennady M. Verkhivker

Insertion of Short Amino-Functionalized Single-Walled Carbon Nanotubes into Phospholipid Bilayer Occurs by Passive Diffusion

Sebastian Kraszewski, Alberto Bianco, Mounir Tarek, Christophe Ramseyer

Energetics of Ortho-7 (Oxime Drug) Translocation through the Active-Site Gorge of Tabun Conjugated Acetylcholinesterase

Vivek Sinha, Bishwajit Ganguly, Tusar Bandyopadhyay

Molecular Dynamics of a Thermostable Multicopper Oxidase from Thermus thermophilus HB27: Structural Differences between the Apo and Holo Forms

Martiniano Bello, Brenda Valderrama, Hugo Serrano-Posada, Enrique Rudiño-Piñera

Evaluating the Effects of Cutoffs and Treatment of Long-range Electrostatics in Protein Folding Simulations

Stefano Piana, Kresten Lindorff-Larsen, [ ... ], David E. Shaw

Simulated Evolution of Protein-Protein Interaction Networks with Realistic Topology

G. Jack Peterson, Steve Pressé, Kristin S. Peterson, Ken A. Dill

Structural Modeling and DNA Binding Autoinhibition Analysis of Ergp55, a Critical Transcription Factor in Prostate Cancer

Shanti P. Gangwar, Sharmistha Dey, Ajay K. Saxena

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