ArticleNature communications2024
Implementing reactivity in molecular dynamics simulations with harmonic force fields.
Article in Nature communications, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed.
- Molecular origin of anisotropic shear elastoplasticity in chitin.Science advances · 2026Article
- A spatially confined "double-key lock" smart DNA hydrogel for dynamic detection of MicroRNA in cells.Chemical science · 2026Article
- Validated Reactive Force Field Quantifies MXene Interfacial Properties, Mechanics, and Thermal Transport.ACS nano · 2026Article
- Understanding the Mechanisms Behind Increased Load Transfer in BMI-flCNT Composites Using Molecular Dynamics.Langmuir : the ACS journal of surfaces and colloids · 2026Article
- Modeling Targeted Mechanochemistry in Polymeric Solids.Chemical reviews · 2026Review
- Understanding the precipitation mechanism in pentavalent vanadium electrolytes through deep learning potential molecular dynamics.Chemical science · 2026Article
- Mechanochemical and machine-intelligent design of programmable materials: From molecular interactions to macroscale functionality.Materials today. Bio · 2026Review
- Biomimetic Fermentation Reshapes Precursor Pools to Drive Synergistic Roasting Reactions and Enhance Coffee Flavor Complexity.Foods (Basel, Switzerland) · 2026Article
- Molecular dynamics and energy analysis of ultrasonic cavitation effects on aged asphalt.Ultrasonics sonochemistry · 2026Article
- Molecular dynamics study on the properties of graphene oxide-modified CSH with freeze-thaw cycling.Journal of molecular modeling · 2026Article
- Molecular dynamics insights into the interactions of biocompatible synthetic polymer composites with carbon-based nanoparticle derivatives: a comparative study of PLGA and PCL interactions with GO/rGO.Journal of computer-aided molecular design · 2025Article
- Elucidating the Thermal Properties of Partially Chlorinated Graphene Using Molecular Dynamics Simulations.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Machine learning interatomic potentials in biomolecular modeling: principles, architectures, and applications.Biophysical reviews · 2025Review
- Nanoscale Structure-Property Relationships of Cyanate Ester as a Function of Extent of Cure.ACS polymers Au · 2025Article
- Smart Reaction Templating: A Graph-Based Method for Automated Molecular Dynamics Input Generation.Journal of chemical information and modeling · 2025Article
- Reaction Pathway Analysis of Methane and Propylene Cracking: A Reactive Force Field Simulation Approach.Materials (Basel, Switzerland) · 2025Article
- Atomistic Modeling of Cross-Linking in Epoxy-Amine Resins: An Open-Source Protocol.ACS applied polymer materials · 2025Article
- Optimizing Epoxy Nanocomposites with Oxidized Graphene Quantum Dots for Superior Mechanical Performance: A Molecular Dynamics Approach.ACS omega · 2025Article
- Prediction of carbon nanostructure mechanical properties and the role of defects using machine learning.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- High-performance, multi-component epoxy resin simulation for predicting thermo-mechanical property evolution during curing.Polymer journal · 2025Article
Corrections and comments
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Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials science. Bottlenecks include computational feasibility, reliability, and cost. We introduce a method for reactive molecular dynamics simulations using a clean replacement of non-reactive classical harmonic bond potentials with reactive, energy-conserving Morse potentials, called the Reactive INTERFACE Force Field (IFF-R). IFF-R is compatible with force fields for organic and inorganic compounds such as IFF, CHARMM, PCFF, OPLS-AA, and AMBER. Bond dissociation is enabled by three interpretable Morse parameters per bond type and zero energy upon disconnect. Use cases for bond breaking in molecules, failure of polymers, carbon nanostructures, proteins, composite materials, and metals are shown. The simulation of bond forming reactions is included via template-based methods. IFF-R maintains the accuracy of the corresponding non-reactive force fields and is about 30 times faster than prior reactive simulation methods.
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Registered trials
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.