Use of Steered Molecular Dynamics to Explore the Conformational Changes of SNARE Proteins.

Yiping Yu, Jingwei Weng, Wenning Wang

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In one paragraph

Article in Methods in molecular biology (Clifton, N.J.), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1citing papers in PubMed

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1 · What the graph read from it

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1 citing paper in PubMed.

Identification of novel Menin-MLL interaction inhibitors targeting leukemia using in-silico virtual screening and structure-based drug design approaches.Journal, genetic engineering & biotechnology · 2025
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5 · Who and what money

Authors and funding

3 authors.

Yiping YuDepartment of Chemistry, Institute of Biomedical Sciences and Multiscale Research Institute of Complex Systems, Fudan University, Shanghai, China.

Jingwei WengDepartment of Chemistry, Institute of Biomedical Sciences and Multiscale Research Institute of Complex Systems, Fudan University, Shanghai, China.

Wenning WangDepartment of Chemistry, Institute of Biomedical Sciences and Multiscale Research Institute of Complex Systems, Fudan University, Shanghai, China. wnwang@fudan.edu.cn.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Steered Molecular Dynamics (SMD) simulation is a powerful computational simulation technique that enables the controlled manipulation of molecular systems by applying external forces. This method is frequently utilized to investigate the slow processes of biomolecular systems that occur within sub-second to second time scales, achieved through SMD simulations that only span nanoseconds. SMD simulation can be utilized to study the detailed mechanism of protein conformational changes, protein unfolding, and ligand dissociation, etc. Here, we introduce the application of SMD in the study of intra-molecular interactions and regulatory mechanisms in SNAREs by analyzing their conformational change pathways.

Indexed as

Molecular Dynamics SimulationSNARE ProteinsProtein BindingProtein ConformationSNARE ProteinsConformationSNARESteered molecular dynamics

Identifiers

PMID39806146

DOI10.1021/ci300363c

What OpenQuestion holds

Textmetadata

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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.