ArticleFrontiers in chemistry2023
Protex-A Python utility for proton exchange in molecular dynamics simulations.
Article in Frontiers in chemistry, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Parametrizing reaction probabilities for proton transfers in protic ionic liquids.Frontiers in chemistry · 2026Article
- Insights from the Absorption Coefficient for the Development of Polarizable (Multipole) Force Fields.Molecules (Basel, Switzerland) · 2025Article
- Modeling Complex Proton Transport PhenomenaExploring the Limits of Fine-Tuning and Transferability of Foundational Machine-Learned Force Fields.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- The interplay of polarizable water and protein in the activation of the M2 channel.Frontiers in pharmacology · 2025Article
- Classical Models of Hydroxide for Proton Hopping Simulations.The journal of physical chemistry. B · 2024Article
- Updates to Protex for Simulating Proton Transfers in an Ionic Liquid.The journal of physical chemistry. B · 2024Article
Corrections and comments
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Authors and funding
3 authors.
Funding
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Abstract
Protex is an open-source program that enables proton exchanges of solvent molecules during molecular dynamics simulations. While conventional molecular dynamics simulations do not allow for bond breaking or formation, protex offers an easy-to-use interface to augment these simulations and define multiple proton sites for (de-)protonation using a single topology approach with two different
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