Biological Membranes in Silico—Unraveling Mechanisms Through Molecular Dynamics Simulations
A special issue of Membranes (ISSN 2077-0375). This special issue belongs to the section "Biological Membranes".
Deadline for manuscript submissions: 20 January 2026 | Viewed by 10
Special Issue Editor
Special Issue Information
Dear Colleagues,
Biological membranes are dynamic, complex systems essential for cellular structure, signaling, and transport. Recent breakthroughs in experimental techniques—such as single-molecule tracking, super-resolution microscopy, and cryo-electron microscopy—have greatly advanced our understanding of biological membranes. These methods have revealed unprecedented detail in membrane ultrastructure, protein complexes, and dynamic behaviors. However, experimental approaches face fundamental trade-offs between spatial and temporal resolution and are constrained by challenges in controlling environmental conditions.
Molecular dynamics (MD) simulations have emerged as a powerful complementary tool, capable of capturing biological processes at atomic resolution and femtosecond timescales, all within a fully controllable virtual environment. MD simulations have provided valuable insights into membrane-associated phenomena, such as membrane protein dynamics; protein–lipid interactions; ion channel and transporter dynamics; membrane fusion and fission; and the biophysical properties of lipid bilayers.
With the rapid advancement of artificial intelligence and increasing access to high-performance GPUs, MD simulations are progressing faster and becoming more sophisticated. AI and machine learning are driving improvements in force field accuracy, enhancing sampling efficiency, predicting plausible reaction pathways, and refining structural models of membrane proteins.
Despite these promising developments, bridging the gap between simplified simulation systems and the complex reality of cellular membranes remains a central challenge. Continued interdisciplinary collaboration will be key to narrowing this divide and unlocking deeper mechanistic insights into membrane biology.
This Special Issue invites original research articles, reviews, and perspective pieces that highlight the latest advancements in MD simulations of biological membranes. Topics may include, but are not limited to, algorithmic innovations, force field development, hybrid modeling approaches, and integrative studies combining simulations with experimental data. Together, we aim to showcase how molecular dynamics is shaping the future of membrane biology.
Dr. Haoyuan Jing
Guest Editor
Manuscript Submission Information
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Keywords
- molecular dynamics simulation
- biological membranes
- membrane protein dynamics
- lipid–protein interactions
- membrane fusion and fission
- ion channels and transporters
- force field development
- artificial intelligence in MD
- membrane biophysics
- hybrid modeling
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