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Biological and Medicinal Chemistry

Working Paper

A Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

Ruidan Shen, Rory Crean, Sean Johnson, Shina Caroline Lynn Kamerlin, Alvan C. Hengge

Version 2 posted 05 April 2021

390

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Biological and Medicinal Chemistry

Working Paper

Dynamism and Cooperativity Essential for Efficient Catalysis in Aspergillus Niger Monoamine Oxidase

Christian Curado-Carballada, Ferran Feixas, Sílvia Osuna

Version 1 posted 13 February 2019

383

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Theoretical and Computational Chemistry

Working Paper

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution

Matthew Hurley, Justin Northrup, Yunhui Ge, Christian Schafmeister, Vincent Voelz

Version 1 posted 18 January 2021

354

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2

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Materials Chemistry

Working Paper

Molecular geometry and TADF photophysics: the strange case of DMAC-py-TRZ

Ettore Crovini, Rama Dhali, Dianming Sun, Tomas Matulaitis, Thomas Comerford, Alexandra Slawin, Cristina Sissa, Francesco Azzolin, Francesco Di Maiolo, Anna Painelli, Eli Zysman-Colman

Version 1 posted 07 December 2022

433

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Biological and Medicinal Chemistry

Working Paper

Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Dynamics in the Reaction Mechanism

Carlos A. Ramos-Guzmán, J. Javier Ruiz-Pernía, Iñaki Tuñón

Version 1 posted 08 December 2020

578

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Catalysis

Working Paper

Tailoring the squalene-hopene cyclase for stereoconvergent and efficient cationic cyclization cascades

Andreas Schneider, Christian Curado, Thomas Lystbaek, Silvia Osuna, Bernhard Hauer

Version 1 posted 31 May 2022

443

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1

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Catalysis

Working Paper

Rational Prediction of Distal Activity-Enhancing Mutations in Tryptophan Synthase

Miguel ÁNgel Maria-Solano, Thomas Kinateder, Javier Iglesias-Fernández, Reinhard Sterner, Sílvia Osuna

Version 1 posted 04 March 2021

500

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Theoretical and Computational Chemistry

Working Paper

The N-Terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition

Marina Corbella, Qinghua Liao, Catia Moreira, Peter M. Kasson, Shina Caroline Lynn Kamerlin

Version 3 posted 29 January 2021

1,328

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Biological and Medicinal Chemistry

Working Paper

Entropy in the molecular recognition of membrane protein-lipid interactions

Pei Qiao, Samantha Schrecke, Thomas Walker, Jacob McCabe, Jixing Lyu, Yun Zhu, Tianqi Zhang, Smriti Kumar, David Clemmer, David Russell, Arthur Laganowsky

Version 1 posted 15 November 2021

378

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Theoretical and Computational Chemistry

Working Paper

A Step-by-step Guide on How to Construct quasi-Markov State Models to Study Functional Conformational Changes of Biological Macromolecules

Andrew Kai-hei Yik, Yunrui Qiu, Ilona Christy Unarta, Siqin Cao, Xuhui Huang

Version 1 posted 17 February 2022

2,349

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1

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Refine Search

11 results in Conformational dynamics in Keywords: Conformational dynamics

A Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

Dynamism and Cooperativity Essential for Efficient Catalysis in Aspergillus Niger Monoamine Oxidase

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution

Molecular geometry and TADF photophysics: the strange case of DMAC-py-TRZ

Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Dynamics in the Reaction Mechanism

Tailoring the squalene-hopene cyclase for stereoconvergent and efficient cationic cyclization cascades

Rational Prediction of Distal Activity-Enhancing Mutations in Tryptophan Synthase

The N-Terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition

Entropy in the molecular recognition of membrane protein-lipid interactions

A Step-by-step Guide on How to Construct quasi-Markov State Models to Study Functional Conformational Changes of Biological Macromolecules

11 results in Keywords: Conformational dynamics