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Reaction dynamics

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

Kaitlin M. Fisher, Ellinor Haglund, Jeffrey K. Noel, Kendra L. Hailey, José N. Onuchic, Patricia A. Jennings

published 02 Dec 2015

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

Luca Gambini, Luca Rizzi, Alessandro Pedretti, Orazio Taglialatela-Scafati, Mario Carucci, Andrea Pancotti, Corinna Galli, Martin Read, Emanuele Giurisato, Sergio Romeo, Ilaria Russo

published 13 Nov 2015

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

Sourav Roy, Sankar Basu, Dipak Dasgupta, Dhananjay Bhattacharyya, Rahul Banerjee

published 06 Nov 2015

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

Armend Gazmeno Håti, Finn Lillelund Aachmann, Bjørn Torger Stokke, Gudmund Skjåk-Bræk, Marit Sletmoen

published 23 Oct 2015

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

Yang Lu, AiHua Wang, Peng Shi, Hui Zhang, ZeSheng Li

published 15 Jul 2015

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Distributions of Autocorrelated First-Order Kinetic Outcomes: Illness Severity

James D. Englehardt

published 10 Jun 2015

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

Kai Wang, Shiyang Long, Pu Tian

published 09 Jun 2015

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Premature Expression of Foxp3 in Double-Negative Thymocytes

Melanie M. Barra, David M. Richards, Ann-Cathrin Hofer, Michael Delacher, Markus Feuerer

published 15 May 2015

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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, Peng Yin, Xiao-Ting Qiu, Peng Zhu, Xiao-Jun Yan

published 24 Apr 2015

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

Evgeniy G. Gordeev, Valentine P. Ananikov

published 08 Apr 2015

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DNA Template Dependent Accuracy Variation of Nucleotide Selection in Transcription

Harriet Mellenius, Måns Ehrenberg

published 23 Mar 2015

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

Wajeed Syed, Melwin Colaςo, Sandra Misquith

published 31 Oct 2014

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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

published 09 Oct 2014

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