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5 results in Keywords: quantum mechanics/molecular mechanics

Theoretical and Computational Chemistry

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

Shubham Chatterjee, Jorge Nochebuena, G. Andrés Cisneros

Version 3 posted 05 April 2024

884

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Theoretical and Computational Chemistry

Quantitative Analysis of Quantum Mechanics/Molecular Mechanics Boundary Artifacts and the correction in Adaptive QM/MM Methods

Hiroshi C. Watanabe, Qiang Cui

Version 2 posted 25 March 2019

865

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Leveraging QM/MM and Molecular Dynamics Simulations to Decipher the Reaction Mechanism of the Cas9 HNH Domain to Investigate off-Target Effects

Yazdan Maghsoud, Vindi M. Jayasinghe-Arachchige, Pratibha Kumari, G. Andrés Cisneros, Jin Liu

Version 2 posted 26 June 2023

640

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Theoretical and Computational Chemistry

Data-Driven Many-Body Potentials from Density Functional Theory for Aqueous Phase Chemistry

Etienne Palos, Saswata Dasgupta, Eleftherios Lambros, Francesco Paesani

Version 2 posted 02 January 2023

617

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On the Hydrolysis of the Urethane Bond Catalyzed by Pseudomonas sp. MIS38 Lipase: a QM/MM Mechanistic Insight

Luís M. C. Teixeira, Pedro Paiva, Martin B. Johansen, Andreas Sommerfeldt, Allan R. Petersen, Laura Rotilio, Alexander Sandahl, J. Preben Morth, Peter Westh, Daniel E. Otzen, Pedro A. Fernandes, Maria J. Ramos

Version 1 posted 09 May 2025

104

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