ArticleAngewandte Chemie (International ed. in English)2020
Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems.
Article in Angewandte Chemie (International ed. in English), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 175 papers, 1 of them a synthesis that pooled it.
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Who cites it
175 citing papers in PubMed, 1 synthesis or guideline pooled it.
- An ancestral molecular response to nanomaterial particulates.Nature nanotechnology · 2023Pooled it
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- Synthesis of 1,3-Dihydro-2,1-benzisoxazoles by Intramolecular C-N Coupling: Evaluation as an Indane Bioisostere.ACS medicinal chemistry letters · 2026Article
- Multiobjective Fluorescent Molecule Design with a Data-Physics Dual-Driven Generative Framework.JACS Au · 2026Article
- Article
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- Molecular Dynamics Simulations Suggest Folded Chain Ends Compatible with the Cellulose-II Fibril Structure.Biomacromolecules · 2026Article
- Design Rules for Tuning Thermal Lifetimes of Arylazopyrazole Photoswitches.ACS central science · 2026Article
- POMsDB: a QM derived molecular properties and parameters database for Polyoxometalates.Scientific data · 2026Article
- LignAmb25: A comprehensive AMBER force field addressing lignin's structural and chemical diversity.Biophysical journal · 2026Article
- Mechanically Interlocked Indigo Photoswitches.Angewandte Chemie (International ed. in English) · 2026Article
- Predictive Registry Optimization of Molecular Adsorbates on Solid Surfaces.Angewandte Chemie (International ed. in English) · 2026Article
- Predicting Density and Elucidating the Thermodynamic Drivers of Viscosity in Carboxy-Functionalized Imidazolium Ionic Liquids.Molecules (Basel, Switzerland) · 2026Article
- Scalable Correlated Local Approaches for Computing Valence and Core-Level Ionization Energies in Large Molecules.Journal of chemical theory and computation · 2026Article
- PROPTIMUS LIVE: local constrained α-carbon optimization of proteins.Nucleic acids research · 2026Article
- Methyl Cation Affinity and Methyl Anion Affinity Prediction Using Uni-Mol-Based Models.The journal of physical chemistry. A · 2026Article
- Multiscale frameworks for exploring protein energy landscapes: advances in theory and simulation.Journal of biological physics · 2026Review
- Non-Classical Binding Mechanisms of Ferrocene-Modified Imatinib and Nilotinib Analogues in BCR-ABL1 Kinase Revealed by Computational Analysis.Molecules (Basel, Switzerland) · 2026Article
- Machine-Learned Extrapolation of Quantum Mechanical Energies in Implicit Solvent from Short to Long Oligopeptides.Journal of chemical information and modeling · 2026Article
- Clustering effects on the reactivity of alkoxy radicals: rate coefficients ofPhysical chemistry chemical physics : PCCP · 2026Article
115 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal-organic frameworks or biological macromolecules involve complex architectures and a large variety of elements. Yet, a general and broadly applicable theoretical method to describe the structures and interactions of molecules beyond the 1000-atom size regime semi-quantitatively is not self-evident. For this purpose, a generic force field named GFN-FF is presented, which is completely newly developed to enable fast structure optimizations and molecular-dynamics simulations for basically any chemical structure consisting of elements up to radon. The freely available computer program requires only starting coordinates and elemental composition as input from which, fully automatically, all potential-energy terms are constructed. GFN-FF outperforms other force fields in terms of generality and accuracy, approaching the performance of much more elaborate quantum-mechanical methods in many cases.
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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.