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Transition state

Geometrical Frustration in Interleukin-33 Decouples the Dynamics of the Functional Element from the Folding Transition State Ensemble

Kaitlin M. Fisher, Ellinor Haglund, [ ... ], Patricia A. Jennings

Picomolar Inhibition of Plasmepsin V, an Essential Malaria Protease, Achieved Exploiting the Prime Region

Luca Gambini, Luca Rizzi, [ ... ], Ilaria Russo

The Unfolding MD Simulations of Cyclophilin: Analyzed by Surface Contact Networks and Their Associated Metrics

Sourav Roy, Sankar Basu, [ ... ], Rahul Banerjee

Energy Landscape of Alginate-Epimerase Interactions Assessed by Optical Tweezers and Atomic Force Microscopy

Armend Gazmeno Håti, Finn Lillelund Aachmann, [ ... ], Marit Sletmoen

Quantum Chemical Study on the Antioxidation Mechanism of Piceatannol and Isorhapontigenin toward Hydroxyl and Hydroperoxyl Radicals

Yang Lu, AiHua Wang, [ ... ], ZeSheng Li

Hierarchical Conformational Analysis of Native Lysozyme Based on Sub-Millisecond Molecular Dynamics Simulations

Kai Wang, Shiyang Long, Pu Tian

Premature Expression of Foxp3 in Double-Negative Thymocytes

Melanie M. Barra, David M. Richards, [ ... ], Markus Feuerer

Determining the Functions of HIV-1 Tat and a Second Magnesium Ion in the CDK9/Cyclin T1 Complex: A Molecular Dynamics Simulation Study

Hai-Xiao Jin, Mei-Lin Go, [ ... ], Xiao-Jun Yan

Computational Study of a Model System of Enzyme-Mediated [4+2] Cycloaddition Reaction

Evgeniy G. Gordeev, Valentine P. Ananikov

DNA Template Dependent Accuracy Variation of Nucleotide Selection in Transcription

Harriet Mellenius, Måns Ehrenberg

Mutational Analysis Gives Insight into Substrate Preferences of a Nucleotidyl Cyclase from Mycobacterium avium

Wajeed Syed, Melwin Colaςo, Sandra Misquith

QM/MM Molecular Dynamics Study of the Galactopyranose → Galactofuranose Reaction Catalysed by Trypanosoma cruzi UDP-Galactopyranose Mutase

Gustavo Pierdominici-Sottile, Rodrigo Cossio Pérez, Johan F. Galindo, Juliana Palma

The Specific Cleavage of Lactone Linkage to Open-Loop in Cyclic Lipopeptide during Negative ESI Tandem Mass Spectrometry: The Hydrogen Bond Interaction Effect of 4-Ethyl Guaiacol

Mengzhe Guo, Youlu Pan, [ ... ], Yuanjiang Pan

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