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Theoretical and Computational Chemistry

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electronic continuum correction

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3 results in Keywords: electronic continuum correction

Theoretical and Computational Chemistry

Cation–π Interactions in Biomolecular Contexts Studied by Neutron Scattering and Molecular Dynamics: A Case Study of the Tetramethylammonium Cation

Matej Cervenka, Brennon Shanks, Philip Mason, Pavel Jungwirth

Version 1 posted 14 March 2025

129

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1

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Theoretical and Computational Chemistry

Charge Scaling Force Field for Biologically Relevant Ions Utilizing a Global Optimization Method

Shujie Fan, Philip E. Mason, Víctor Cruces Chamorro, Brennon Shanks, Hector Martinez-Seara, Pavel Jungwirth

Version 1 posted 12 June 2025

21

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Theoretical and Computational Chemistry

NMR-Derived Salt Bridges in Insulin Analog: Resolving Artifactual Overbinding in Molecular Dynamics via Charge Scaling

Ngoc Lan Le Nguyen, Jiri Zak, Pavel Jungwirth, Martin Lepsik

Version 1 posted 12 June 2025

19

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