Evidence map›Paper›PMID 40813544›Full record

ArticleInterdisciplinary sciences, computational life sciences2026

ABEEM/MM Magnesium Force Field for Proteins and Aqueous Solutions.

Jing Zhang, Linan Lu, Runqiang Yu, Linlin Liu, Lei Wang, Cui Liu, Lidong Gong, Zhongzhi Yang

Abstract read
PubMed Publisher
In one paragraph

Article in Interdisciplinary sciences, computational life sciences, 2026. 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.

  1. 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

8 authors.

Jing Zhang *School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, 116029, China.
Linan Lu *School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, 116029, China.
Runqiang YuSchool of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, 116029, China.
Linlin LiuSchool of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, 116029, China.
Lei WangSchool of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, 116029, China.
Cui LiuSchool of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, 116029, China.
Lidong GongSchool of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, 116029, China. gongjw@lnnu.edu.cn.ORCID https://orcid.org/0000-0001-9575-2288
Zhongzhi YangSchool of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian, 116029, China.

Funding

National Natural Science Foundation of China 22277046National Natural Science Foundation of China 22377048
6 · The paper itself

Abstract

Magnesium is an essential element involved in diverse life activities. The strong polarization and significant charge transfer effects pose challenges to the traditional fixed charge force fields. Here we establish the ABEEM/MM magnesium force field for proteins and aqueous solutions. The interaction potentials of magnesium with water and proteins are treated as the ABEEM/MM bonded model (ABEEM-BM) in the Morse potential function form. Based on quantum mechanical (QM) results, the related parameters are optimized and determined. The charge distributions of model molecules from ABEEM-BM and the ABEEM/MM nonbonded model (ABEEM-NBM) agree well with the QM results. The potential energy surfaces (PESs) for bond stretching and angle bending between magnesium and ligands by ABEEM-BM have a good consistency with those from QM. Molecular dynamics (MD) simulations of 40 aqueous magnesium protein segments are carried out using ABEEM-BM, ABEEM-NBM, OPLS-AA, AMBER99, and CHARMM22 force fields. The root mean square deviations (RMSDs) for bond length and angle by ABEEM-BM are 0.088 Å and 5.99°, respectively, which are smaller than those from the others. MD simulations of aqueous magnesium solutions are carried out using ABEEM-BM and ABEEM-NBM. The radial and angular distribution functions from ABEEM-BM reproduce the best structural properties, and the rate constant is 4.7 × 10

Indexed as

MagnesiumProteinsWaterMolecular Dynamics SimulationQuantum MechanicsQuantum TheorySolutionsMagnesiumProteinsSolutionsWaterABEEM/MMAqueous magnesium solutionFluctuating charge modelMagnesium proteinMolecular dynamics simulation

Identifiers

PMID40813544

What OpenQuestion holds

Textmetadata
Read underepoch 390

Registered trials

None linked

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.