ArticlePhysical chemistry chemical physics : PCCP2022
Double proton transfer in hydrated formic acid dimer: Interplay of spatial symmetry and solvent-generated force on reactivity.
Article in Physical chemistry chemical physics : PCCP, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 23 citations in OpenAlex.
- Methods for the establishment of enzymatic mechanisms - from QM to ML.Chemical science · 2026Review
- Tripeptide dynamics from empirical and machine-learned energy functions.Biophysical journal · 2026Article
- Multiscale Neural Network Potential with Anisotropic Message Passing for the Fast and Accurate Simulation of Protein Dynamics and Enzymatic Reactions.Journal of the American Chemical Society · 2026Article
- Modelling double proton tunneling along low-barrier hydrogen bonds through time-dependent Fourier grid Hamiltonian method.Journal of molecular modeling · 2025Article
- Dynamics of protonated oxalate from machine-learned simulations and experiment: infrared signatures, proton transfer dynamics and tunneling splittings.Physical chemistry chemical physics : PCCP · 2025Article
- CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.The journal of physical chemistry. B · 2024Review
- Multi-Level Protocol for Mechanistic Reaction Studies Using Semi-Local Fitted Potential Energy Surfaces.International journal of molecular sciences · 2024Article
- Neural network potentials for chemistry: concepts, applications and prospects.Digital discovery · 2023Review
- Uncertainty quantification for predictions of atomistic neural networks.Chemical science · 2022Article
- Hydration dynamics and IR spectroscopy of 4-fluorophenol.Physical chemistry chemical physics : PCCP · 2022Article
- Quantitative molecular simulations.Physical chemistry chemical physics : PCCP · 2022Review
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The double proton transfer (DPT) reaction in the hydrated formic acid dimer (FAD) is investigated at molecular-level detail. For this, a global and reactive machine learned (ML) potential energy surface (PES) is developed to run extensive (more than 100 ns) mixed ML/MM molecular dynamics (MD) simulations in explicit molecular mechanics (MM) solvent at MP2-quality for the solute. Simulations with fixed - as in a conventional empirical force field - and conformationally fluctuating - as available from the ML-based PES - charge models for FAD show a significant impact on the competition between DPT and dissociation of FAD into two formic acid monomers. With increasing temperature the barrier height for DPT in solution changes by about 10% (∼1 kcal mol
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.