Isotropic Periodic Sum for Polarizable Gaussian Multipole Model.

Abstract read

In one paragraph

Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it

0cells of the map it votes in

1citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

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.

2 · The registry

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.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

DEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and Validation.Journal of chemical theory and computation · 2025
Article

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

3 authors.

Zhen HuangChemical and Materials Physics Graduate Program, Departments of Chemistry, Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, University of California Irvine. Irvine, California 92697, United States.ORCID 0009-0003-4478-8477

Xiongwu WuLaboratory of Computational Biology, NHLBI, NIH, Bethesda, Maryland 20892, United States.

Ray LuoChemical and Materials Physics Graduate Program, Departments of Chemistry, Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, University of California Irvine. Irvine, California 92697, United States.ORCID 0000-0002-6346-8271

Funding

Multi-scaled Modeling of Electrostatic and Polarization Effects in BiomoleculesR35GM130367 · NIGMS · UNIVERSITY OF CALIFORNIA-IRVINE · PI RAY LUO · 2019 to 2026

$3.0M

NIGMS NIH HHS R35 GM130367

6 · The paper itself

Abstract

The isotropic periodic sum (IPS) method provides an efficient approach for computing long-range interactions by approximating distant molecular structures through isotropic periodic images of a local region. Here, we present a novel integration of IPS with the polarizable Gaussian multipole (pGM) model, extending its applicability to systems with Gaussian-distributed charges and dipoles. By developing and implementing the IPS multipole tensor theorem within the Gaussian multipole framework, we derive analytical expressions for IPS potentials that efficiently handle both permanent and induced multipole interactions. Our comprehensive validation includes energy conservation tests in the

Identifiers

PMID40194962

DOI10.1021/acs.jctc.5c00123

PMCPMC12665509

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Registered trials

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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.