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6 results in Keywords: Computational Methods

Analytical Chemistry

Computational Strategies and Challenges for Using Native Ion Mobility Mass Spectrometry in Biophysics and Structural Biology

Timothy Allison, Perdita Barran, Sarah Cianferani, Matteo Degiacomi, Valerie Gabelica, Rita Grandori, Erik Marklund, Thomas Menneteau, Lukasz Migas, Argyris Politis, Michal Sharon, Frank Sobott, Konstantinos Thalassinos, Justin Benesch

Version 1 posted 24 December 2019

838

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Theoretical and Computational Chemistry

Conceptual Density Functional Theory for Temporary Anions Stabilized by Scaled Nuclear Charges

Charlotte Titeca, Frank De Proft, Thomas-Christian Jagau

Version 1 posted 11 October 2022

121

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Theoretical and Computational Chemistry

Aquamarine: Quantum-Mechanical Exploration of Conformers and Solvent Effects in Large Drug-like Molecules

Leonardo Rafael Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David Hahn, Laura Perez-Benito, Jonas Verhoeven, Gary Tresadern, Joerg Kurt Wegner, Hugo Ceulemans, Alexandre Tkatchenko

Version 1 posted 21 February 2024

776

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Theoretical and Computational Chemistry

Structural parameters of the interaction between ciprofloxacin and human topoisomerase-II β enzyme: toward new 19F NMR Chemical Shift probes

Thais Aparecida Sales, Teodorico de Castro Ramalho, Mateus Aquino Gonçalves

Version 1 posted 23 November 2022

117

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Theoretical and Computational Chemistry

Non-equilibrium Trajectory Sampling (NETS) method for generating free-energy landscapes and steady-state distributions

Akwasi Nana Prempeh Ansah-Antwi, Pedro H. Amorim Valenca, Mohsen Farshad, Jonathan K. Whitmer

Version 1 posted 06 December 2023

151

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Catalyzing Change: The Power of Computational Asymmetric Catalysis

Sharon Pinus, Jérôme Genzling, Mihai Burai-Patrascu, Nicolas Moitessier

Version 1 posted 13 December 2023

386

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