ReviewBiological cybernetics2025
Molecular dynamics simulations of proteins: an in-depth review of computational strategies, structural insights, and their role in medicinal chemistry and drug development.
Review in Biological cybernetics, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 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
7 citing papers in PubMed.
- Plant G proteins: Versatile signaling hubs for synergistic improvement of agronomic traits.Journal of integrative plant biology · 2026Review
- Unveiling the molecular mechanism of Qingwen Baidu decoction against dengue fever: an integrated study of bioinformatic analysis, machine learning and network pharmacology.Functional & integrative genomics · 2026Article
- Natural Products in Epilepsy Treatment: From Traditional Medicine Towards Computational Drug Discovery.Current issues in molecular biology · 2026Review
- Comparative Molecular Dynamics Study of the Thermal Stability of CheY Proteins from Hyperthermophilic and Mesophilic Organisms.Journal of chemical information and modeling · 2026Article
- Aloe-emodin inhibits p38 MAPK pathway in Alzheimer's disease treatment: a network pharmacology and experimental verification.Journal of molecular histology · 2026Article
- Article
- Molecular dynamics simulation in traditional Chinese medicine research: from molecular mechanisms to multiscale validation.Frontiers in chemistry · 2026Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors.
Funding
Abstract
Molecular dynamics (MD) simulations have emerged as a powerful and extensively employed tool in biomedical research, offering insights into intricate biomolecular processes such as structural flexibility and molecular interactions, and playing a pivotal role in the development of therapeutic approaches. Although MD techniques are applied to a variety of biomolecules including DNA, RNA, proteins, and their assemblies, this review focuses specifically on the role of MD in elucidating protein behavior and their interactions with inhibitors across different disease contexts. The selection of an appropriate force field is essential, as it greatly influences the reliability of simulation outcomes. Widely adopted MD software packages such as GROMACS, DESMOND, and AMBER leverage rigorously tested force fields and have shown consistent performance across diverse biological applications. Despite current successes, challenges remain in narrowing the gap between computational models and actual cellular conditions. The integration of machine learning and deep learning technologies is expected to accelerate progress in this evolving field.
Indexed as
Identifiers
41003729What Socratic 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 Socratic graph.