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Reaction dynamics

Use of an Improved Matching Algorithm to Select Scaffolds for Enzyme Design Based on a Complex Active Site Model

Xiaoqiang Huang, Jing Xue, Min Lin, Yushan Zhu

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

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

Parametric Pattern Selection in a Reaction-Diffusion Model

Michael Stich, Gourab Ghoshal, Juan Pérez-Mercader

Polymer Amide as an Early Topology

Julie E. M. McGeoch, Malcolm W. McGeoch

Asymmetric Effect of Mechanical Stress on the Forward and Reverse Reaction Catalyzed by an Enzyme

Collin Joseph, Chiao-Yu Tseng, Giovanni Zocchi, Tsvi Tlusty

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

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

Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study

Rodrigo Recabarren, Edison H. Osorio, [ ... ], Jans H. Alzate-Morales

Global Conformational Selection and Local Induced Fit for the Recognition between Intrinsic Disordered p53 and CBP

Qingfen Yu, Wei Ye, Wei Wang, Hai-Feng Chen

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

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

A novel approach for modelling and classifying sit-to-stand kinematics using inertial sensors

Maitreyee Wairagkar, Emma Villeneuve, [ ... ], William S. Harwin

Unique Kinase Catalytic Mechanism of AceK with a Single Magnesium Ion

Quanjie Li, Jimin Zheng, [ ... ], Zongchao Jia

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

Identifying Optimal Models to Represent Biochemical Systems

Mochamad Apri, Maarten de Gee, Simon van Mourik, Jaap Molenaar

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