Evidence map›Paper›PMID 40488375›Full record

ArticleThe Journal of chemical physics2025

A parallel CUDA implementation of the Gauss-Legendre-spherical-t method for electrostatic interactions.

James E Gonzales, Wonmuk Hwang, Bernard R Brooks

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Article in The Journal of chemical physics, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

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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

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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

2 citing papers in PubMed.

  1. Article
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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.

James E GonzalesDepartment of Biomedical Engineering, Texas A&M University, College Station, Texas 77843, USA.ORCID 0009-0009-7696-7561
Wonmuk HwangDepartment of Biomedical Engineering, Texas A&M University, College Station, Texas 77843, USA.ORCID 0000-0001-7514-3186
Bernard R BrooksLaboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, Maryland 20892, USA.ORCID 0000-0002-3586-2730

Funding

Protein Production CoreP01AI143565 · NIAID · DANA-FARBER CANCER INST · PI ELLIS L REINHERZ · 2020 to 2026
$19.9M
Development Of Advanced Computer Hardware And SoftwareZIHHL001052 · NHLBI · NATIONAL HEART, LUNG, AND BLOOD INSTITUTE · PI BROOKS, BERNARD R · 2009 to 2025
$12.2M
Structure and functional dynamics of virus-host protein interactionsR01GM127723 · NIGMS · TEXAS A&M AGRILIFE RESEARCH · PI CHO, JAE HYUN · 2018 to 2022
$1.9M
Intramural NIH HHS ZIH HL001052NIAID NIH HHS P01 AI143565NIGMS NIH HHS R01 GM127723
6 · The paper itself

Abstract

Computing electrostatic interactions remains the bottleneck of molecular dynamics (MD) simulations despite more than a century of effort in developing methods to accelerate the calculation. Previously, we have developed the spherical grids and treecode and Gauss-Legendre-spherical-t (GLST) algorithms for electrostatic interactions. Here, we explain the computational details and discuss the performance of GLST. The GLST algorithm achieves O(N) scaling and should be less demanding in parallel communication compared with the widely used particle mesh Ewald method and likely comparable to the communication costs of the fast multipole method. We find that GLST is suitable for rapid calculation of long-range electrostatic interactions in MD simulations as it has highly tunable accuracy and should scale well on massively parallel computing architectures. The GLST software presented here is available as a standalone library on GitHub.

Identifiers

PMID40488375
PMCPMC12151552

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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.