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Biochemical simulations

In Silico Analysis Reveals Sequential Interactions and Protein Conformational Changes during the Binding of Chemokine CXCL-8 to Its Receptor CXCR1

Je-Wen Liou, Fang-Tzu Chang, [ ... ], Hao-Jen Hsu

Composing Problem Solvers for Simulation Experimentation: A Case Study on Steady State Estimation

Stefan Leye, Roland Ewald, Adelinde M. Uhrmacher

During the Long Way to Mars: Effects of 520 Days of Confinement (Mars500) on the Assessment of Affective Stimuli and Stage Alteration in Mood and Plasma Hormone Levels

Yue Wang, Xiaolu Jing, [ ... ], Yinghui Li

Shearing in a Biomimetic Apatite-Protein Composite: Molecular Dynamics of Slip Zone Formation, Plastic Flow and Backcreep Mechanisms

Dirk Zahn, Erik Bitzek

Mechanism of μ-Conotoxin PIIIA Binding to the Voltage-Gated Na⁺ Channel Na_V1.4

Rong Chen, Anna Robinson, Shin-Ho Chung

Discovery of the Elusive Leptin in Birds: Identification of Several ‘Missing Links’ in the Evolution of Leptin and Its Receptor

Jeremy W. Prokop, Cameron Schmidt, [ ... ], Richard L. Londraville

Evidence of Trem2 Variant Associated with Triple Risk of Alzheimer’s Disease

Zainularifeen Abduljaleel, Faisal A. Al-Allaf, [ ... ], Waseem El-Huneidi

Insights into Ligand Binding to PreQ₁ Riboswitch Aptamer from Molecular Dynamics Simulations

Zhou Gong, Yunjie Zhao, [ ... ], Yi Xiao

cuTauLeaping: A GPU-Powered Tau-Leaping Stochastic Simulator for Massive Parallel Analyses of Biological Systems

Marco S. Nobile, Paolo Cazzaniga, [ ... ], Giancarlo Mauri

Cation Diffusion Facilitators Transport Initiation and Regulation Is Mediated by Cation Induced Conformational Changes of the Cytoplasmic Domain

Natalie Zeytuni, René Uebe, [ ... ], Raz Zarivach

Organization of Lipids in the Tear Film: A Molecular-Level View

Alicja Wizert, D. Robert Iskander, Lukasz Cwiklik

Theoretical and Experimental Studies of New Modified Isoflavonoids as Potential Inhibitors of Topoisomerase I from Plasmodium falciparum

Wilian A. Cortopassi, Julia Penna-Coutinho, [ ... ], Antoniana U. Krettli

Functional Mechanism of C-Terminal Tail in the Enzymatic Role of Porcine Testicular Carbonyl Reductase: A Combined Experiment and Molecular Dynamics Simulation Study of the C-Terminal Tail in the Enzymatic Role of PTCR

Minky Son, Woo Young Bang, [ ... ], Keun Woo Lee

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