Unraveling mechanisms of protein encapsulation and release in coacervates via molecular dynamics and machine learning

Yiwei Wang, Rongrong Zou, Yeqiang Zhou, Yi Zheng, Chuan Peng, Yang Liu, Hong Tan, Qiang Fu and Mingming Ding

Chem. Sci., 2024, 15, 13442
DOI: 10.1039/D4SC03061C

Cholesterol-Rich Membranes Wetting by Polypeptide Coacervate: Pathway and Mechanism via the Liquid-Disordered Phase

Yiwei Wang, Rongrong Zou, Minghao Wang, Yeqiang Zhou, Yang Liu and Mingming Ding

Biomacromolecules, 2026, 27, 952
DOI: 10.1021/acs.biomac.5c02341

Coacervate droplets as pH-regionalized protocells

Chong Wang, Zhonglin Fang, Linyi Zhang, Yuanjin Zhao and Luoran Shang

Nat Commun, 2026, 17
DOI: 10.1038/s41467-026-68980-6

Pragmatic Coarse-Graining of Proteins: Models and Applications

Luís Borges-Araújo, Ilias Patmanidis, Akhil P. Singh, Lucianna H. S. Santos, Adam K. Sieradzan, Stefano Vanni, Cezary Czaplewski, Sergio Pantano, Wataru Shinoda, Luca Monticelli, Adam Liwo, Siewert J. Marrink and Paulo C. T. Souza

J. Chem. Theory Comput., 2023, 19, 7112
DOI: 10.1021/acs.jctc.3c00733

Enhancing the Encapsulation Performances of Liposomes for Amphiphilic Copolymers by Computer Simulations

Bo-han Chen, Qiang-sheng Xia, Juan Li, Gai-xiang Cai and Qiang Wang

J. Phys. Chem. B, 2024, 128, 11481
DOI: 10.1021/acs.jpcb.4c05650

Investigating coacervates as drug carriers using molecular dynamics

Yang Liu, Rongrong Zou, Yiwei Wang, Minghao Wang, Fan Fan, Yeqiang Zhou, Huixu Xie and Mingming Ding

Precision Medicine and Engineering, 2024, 1, 100012
DOI: 10.1016/j.preme.2024.100012

Coacervate-Based Delivery Systems: Bridging Fundamentals and Applications

Mohammad Souri, Wonjun Yim, Moumita Halder, Zhicheng Jin and Jesse V. Jokerst

ACS Appl. Mater. Interfaces, 2025, 17, 41513
DOI: 10.1021/acsami.5c09726

The molecular picture of the local environment in a stable model coacervate

Atanu Baksi, Hasan Zerze, Aman Agrawal, Alamgir Karim and Gül H. Zerze

Commun Chem, 2024, 7
DOI: 10.1038/s42004-024-01304-1

Biomolecular phase separation through theoretical and computational microscope

Rajeev Kumar, Da‐Hyun Koo, Yu‐Gon Eom and Jeong‐Mo Choi

Bulletin Korean Chem Soc, 2024, 45, 420
DOI: 10.1002/bkcs.12840

Capturing chemical reactions inside biomolecular condensates with reactive Martini simulations

Christopher Brasnett, Armin Kiani, Selim Sami, Sijbren Otto and Siewert J. Marrink

Commun Chem, 2024, 7
DOI: 10.1038/s42004-024-01234-y

Assessing the Martini 3 protein model: A review of its path and potential

Luís Borges-Araújo, Gilberto P. Pereira, Mariana Valério and Paulo C.T. Souza

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, 2024, 1872, 141014
DOI: 10.1016/j.bbapap.2024.141014

Martini3-IDP: improved Martini 3 force field for disordered proteins

Liguo Wang, Christopher Brasnett, Luís Borges-Araújo, Paulo C. T. Souza and Siewert J. Marrink

Nat Commun, 2025, 16
DOI: 10.1038/s41467-025-58199-2

Modeling membranes in situ

Chelsea M. Brown and Siewert J. Marrink

Current Opinion in Structural Biology, 2024, 87, 102837
DOI: 10.1016/j.sbi.2024.102837

Benchmark of Coacervate Formation and Mechanism Exploration Using the Martini Force Field

Rongrong Zou, Yiwei Wang, Xiu Zhang, Yeqiang Zhou, Yang Liu and Mingming Ding

J. Chem. Theory Comput., 2025, 21, 2723
DOI: 10.1021/acs.jctc.4c01571

Boundary Lubrication Performance of Polyelectrolyte–Surfactant Complexes on Biomimetic Surfaces

Erik Weiand, Peter H. Koenig, Francisco Rodriguez-Ropero, Yuri Roiter, Stefano Angioletti-Uberti, Daniele Dini and James P. Ewen

Langmuir, 2024, 40, 7933
DOI: 10.1021/acs.langmuir.3c03737