ArticleProceedings of the National Academy of Sciences of the United States of America2018
On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 16 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
16 citing papers in PubMed.
- Deep residual learning for molecular force fields.Nature communications · 2026Article
- Doubting doubly labeled water.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Nuclear quantum effects in molecular liquids across chemical space.Nature communications · 2025Article
- The Q-AMOEBA (CF) Polarizable Potential.The journal of physical chemistry letters · 2025Article
- Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties.Journal of chemical theory and computation · 2024Article
- Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions.The journal of physical chemistry. A · 2024Article
- A Machine Learning Force Field for Bio-Macromolecular Modeling Based on Quantum Chemistry-Calculated Interaction Energy Datasets.Bioengineering (Basel, Switzerland) · 2024Article
- Intermolecular Non-Bonded Interactions from Machine Learning Datasets.Molecules (Basel, Switzerland) · 2023Article
- Force-field-enhanced neural network interactions: from local equivariant embedding to atom-in-molecule properties and long-range effects.Chemical science · 2023Article
- Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions.Journal of the American Chemical Society · 2023Article
- The development of nucleic acids force fields: From an unchallenged past to a competitive future.Biophysical journal · 2023Review
- Protein-Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field.Journal of chemical theory and computation · 2022Article
- A Minimum Quantum Chemistry CCSD(T)/CBS Data Set of Dimeric Interaction Energies for Small Organic Functional Groups: Heterodimers.ACS omega · 2022Article
- Accurate determination of solvation free energies of neutral organic compounds from first principles.Nature communications · 2022Article
- Water in Nanopores and Biological Channels: A Molecular Simulation Perspective.Chemical reviews · 2020Review
- Molecular reactions at aqueous interfaces.Nature reviews. Chemistry · 2020Review
Corrections and comments
- Erratum issued
Authors and funding
10 authors.
Funding
Abstract
In many important processes in chemistry, physics, and biology the nuclear degrees of freedom cannot be described using the laws of classical mechanics. At the same time, the vast majority of molecular simulations that employ wide-coverage force fields treat atomic motion classically. In light of the increasing desire for and accelerated development of quantum mechanics (QM)-parameterized interaction models, we reexamine whether the classical treatment is sufficient for a simple but crucial chemical species: alkanes. We show that when using an interaction model or force field in excellent agreement with the "gold standard" QM data, even very basic simulated properties of liquid alkanes, such as densities and heats of vaporization, deviate significantly from experimental values. Inclusion of nuclear quantum effects via techniques that treat nuclear degrees of freedom using the laws of classical mechanics brings the simulated properties much closer to reality.
Indexed as
Identifiers
What OpenQuestion holds
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.