Recent papers on Molecular Dynamics Simulations

Sorted by publication year (newest first) via OpenAlex. List regenerates every 24h.

1. A Computational Framework for Fucosidic Ligand Discovery: Combining Automated Docking with Molecular Dynamics Simulations

   2026 · Archivio Istituzionale della Ricerca (Universita Degli Studi Di Milano) · Panzeri, A., Mazzotta, S., Bernardi, A. et al.

   2026

2. Computational Insights into Nucleosome Dynamics in Epigenetics Using Molecular Dynamics Simulations

   2026 · CUNY Academic Works (City University of New York) · Patel, Rutika

   2026

3. Flow molecular dynamics simulations reveal mechano-presentation of von Willebrand factor through glycan-modulated autoinhibitory modules

   2026 · AIP Publishing · Louis, Naveen, Zhao, Yunduo, Ju, Lining

   2026

4. Selective oxidation of ethylene glycol at transition metal oxide surfaces: atomistic insights from ab initio molecular dynamics simulations.

   2026 · DuEPublico (University of Duisburg-Essen) · Nkou, F.B.S.

   2026

5. GC-MS and GC-IMS Comprehensive Analysis of Volatile Compounds in the Peel and Pulp of Six Lemon Varieties and Their Interactions with Olfactory Receptors: Molecular Docking and Molecular Dynamics Simulations Studies

   2026 · Foods · Liu, Chengcheng, Wu, Yang, Lv, Lingzhen et al.

   2026

6. Atomistic Molecular Dynamics Simulations of L/D-Glutamic Acid Aqueous Systems: Concentration and Enantiomeric Effects on Crystallization at 30 °C

   2026 · Zenodo (CERN European Organization for Nuclear Research) · haghighi, fatemeh

   2026

7. Molecular Dynamics (MD) simulation

   2026 · Zenodo (CERN European Organization for Nuclear Research) · Ma, Yuanbiao

   2026

8. Evaluation of Interfacial Structure and Interaction between Alkylamine-Modified Ag and Organic Solvent via Molecular Dynamics Simulations

   2026 · Langmuir · Sawauchi, Hiroto, Sato, Yuto, Saito, Takamasa et al.

   2026

9. In-Depth Molecular Dynamics Simulations Reveal Ligand-Induced Modulations of the HSPA8-SARS-CoV-2 Spike Protein Interaction

   2026 · International Journal of Molecular Sciences · Navhaya, Liberty T., Monama, Mokgerwa Z., Matsebatlela, Thabe M. et al.

   2026

10. Incorporating Layer Curvature into Atomistic Models of Vernadite Using Molecular Dynamics Simulations

    2026 · ACS Earth and Space Chemistry · Castro, Gerica Joie P., Kwon, Kideok D.

    2026

11. A molecular dynamics simulation investigation on the material removal mechanism in nanoscale machining of aluminium

    2026 · Journal of Molecular Modeling · Pandey, Pranav, Jigajinni, Harish, Singh, Bharat et al.

    2026

12. Molecular Dynamics Simulations for Ion-implanted Ga2O3

    2026 · Zenodo (CERN European Organization for Nuclear Research) · Esteves, Duarte Magalhães

    2026

13. Re-Synthesis of Anticancer Zinc Oxide Nanoparticles: Comparative ADMET, Acute Toxicity, and Mechanistic In-Silico Assessment of Thymol and Venetoclax Using Docking, POM Analysis, and Molecular Dynamics Simulations

    2026 · BioNanoScience · Alshahateet, Solhe F., Arzine, Aziz, Al‐Trawneh, Salah A. et al.

    2026

14. Molecular Dynamics Simulation of Ballistic Penetration of a Tungsten Projectile through a Thin Aluminum Sheet

    2026 · Zenodo (CERN European Organization for Nuclear Research) · Mishra, Akshansh

    2026

15. HeydenLabASU-collab/IMDv3-performance-tests: Benchmarking of Molecular Dynamics Simulations with Streaming vs. File I/O (minor updates)

    2026 · Open MIND · Thirumalaiswamy, Amruthesh

    2026

16. Thermophysical properties and atomic arrangement of liquid Zr75− <i>x</i> Ni25Al <i>x</i> glass-forming alloys investigated by electrostatic levitation experiments and molecular dynamics simulations

    2026 · Applied Physics Letters · Jin, Y.J., Geng, D. L., Zhang, Yu et al.

    2026

17. Comparative Computational Evaluation of Flavonoid-Based Inhibitors Targeting Human TOP2A: Insights from Molecular Docking, Molecular Dynamics Simulation, and Binding Free Energy Analysis

    2026 · Research Square · Pal, Bidu, Roy, Sajal, Sakib, Musfiqur Rahman et al.

    2026

18. Discovery of Natural α-Glucosidase Inhibitors from Hericium erinaceus Through Integrated Isolation, Structural Characterization, In Vitro Evaluation, and Molecular Dynamics Simulations

    2026 · Molecules · Miao, Xianxian, Kong, Xiangming, Shang, Xiaodong et al.

    2026

19. Temperature-Dependent Conformational Dynamics of Substrate Entrance Loops in β-Glucosidase: Insights from Molecular Dynamics Simulations

    2026 · International Journal of Molecular Sciences · Nam, Ki Hyun

    2026

20. Glutathione Peroxidase from Talaromyces marneffei Interacts with Host Cytoskeletal Proteins: Insights from Yeast Two-Hybrid and Molecular Dynamics Simulations

    2026 · International Journal of Molecular Sciences · Wangsanut, Tanaporn, Aung, Yin Htet Htet, Oo, Yin Htet Htet et al.

    2026

21. Insights into the Possible Impact of PFAS on Phosphatidylcholine Metabolism and Membranes through Molecular Dynamics Simulations

    2026 · ACS Environmental Au · Pedroni, Lorenzo, Dall’Asta, Chiara, Dellafiora, Luca

    2026

22. Molecular Dynamics Simulation of Laser Ablation in Aluminum

    2026 · Zenodo (CERN European Organization for Nuclear Research) · Mishra, Akshansh

    2026

23. Structural effects of boron doping in diamond crystals for gamma-ray light-source applications: Insights from molecular dynamics simulations

    2026 · Diamond and Related Materials · Dickers, Matthew D., Fantuzzi, Felipe, Mason, N. J. et al.

    2026

24. Raw data of network pharmacology, molecular docking, and molecular dynamics simulation for Qu's Formula 3 improving endometrial receptivity in polycystic ovary syndrome

    2026 · ScienceDB · Qu, Fan, Li, Ying

    2026