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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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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

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

377

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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

Protein Footprinting, Conformational Dynamics and Interface-Adjacent Neutralization ‘Hotspots’ in the SARS-CoV-2 Spike Protein Receptor Binding Domain / Human ACE2 Interaction

Dominic Narang, Matthew Balmer, D. Andrew James, Derek Wilson

Version 1 posted 18 December 2020

447

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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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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

Citations

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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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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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

441

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1

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11 results in conformational dynamics in Keywords: conformational dynamics

Rational Prediction of Distal Activity-Enhancing Mutations in Tryptophan Synthase

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

Entropy in the molecular recognition of membrane protein-lipid interactions

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

Protein Footprinting, Conformational Dynamics and Interface-Adjacent Neutralization ‘Hotspots’ in the SARS-CoV-2 Spike Protein Receptor Binding Domain / Human ACE2 Interaction

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

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

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

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

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

11 results in Keywords: conformational dynamics