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Computational chemistry

Binding of the Antagonist Caffeine to the Human Adenosine Receptor hA_2AR in Nearly Physiological Conditions

Ruyin Cao, Giulia Rossetti, Andreas Bauer, Paolo CarIoni

Effects of the Pathogenic Mutation A117V and the Protective Mutation H111S on the Folding and Aggregation of PrP106-126: Insights from Replica Exchange Molecular Dynamics Simulations

Lulu Ning, Dabo Pan, [ ... ], Xiaojun Yao

Cullin 3 Recognition Is Not a Universal Property among KCTD Proteins

Giovanni Smaldone, Luciano Pirone, [ ... ], Luigi Vitagliano

Constrained Unfolding of a Helical Peptide: Implicit versus Explicit Solvents

Hailey R. Bureau, Dale R. Merz Jr., [ ... ], Rigoberto Hernandez

Contribution of Disulfide Bridges to the Thermostability of a Type A Feruloyl Esterase from Aspergillus usamii

Xin Yin, Die Hu, [ ... ], Min-Chen Wu

Systematically Constructing Kinetic Transition Network in Polypeptide from Top to Down: Trajectory Mapping

Linchen Gong, Xin Zhou, Zhongcan Ouyang

The Discrete Multi-Hybrid System for the Simulation of Solid-Liquid Flows

Alessio Alexiadis

Molecular Structure-Affinity Relationship of Bufadienolides and Human Serum Albumin In Vitro and Molecular Docking Analysis

Jing Zhou, Guodi Lu, [ ... ], Qinan Wu

Deconvoluting Protein (Un)folding Structural Ensembles Using X-Ray Scattering, Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation

Alexandr Nasedkin, Moreno Marcellini, [ ... ], Jan Davidsson

Investigate the Binding of Catechins to Trypsin Using Docking and Molecular Dynamics Simulation

Fengchao Cui, Kecheng Yang, Yunqi Li

Molecular Dynamics Simulations of the Human Glucose Transporter GLUT1

Min-Sun Park

DnaK as Antibiotic Target: Hot Spot Residues Analysis for Differential Inhibition of the Bacterial Protein in Comparison with the Human HSP70

Federica Chiappori, Marco Fumian, Luciano Milanesi, Ivan Merelli

Positively-Charged Semi-Tunnel Is a Structural and Surface Characteristic of Polyphosphate-Binding Proteins: An In-Silico Study

Zheng Zachory Wei, Greg Vatcher, [ ... ], Albert Cheung Hoi Yu

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