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A Language Model-Informed Minimalistic Design of Functional Coacervate Vesicles

Year: 2026
Type: software
Abstract: We employ coarse-grained molecular dynamics (CGMD) simulations to investigate the emergence of hollow biomolecular condensates. Our system consists of four types of particles representing coarse-grained (CG) units of single-stranded DNA (ssDNA), RNA, arginine-rich peptides (R$_{10}$), and explicit solvent molecules. Each bead represents a single nucleotide or amino acid, with a characteristic diameter $\sigma$, which sets the unit length scale.
Source: Code Ocean
DOI: 10.24433/co.1272006.v1
Authors: Wei Guo, Yuchao Wang, Subhadip Biswas, Junnan Zhong, Gurudas Chakraborty, Melina Schadt, Fabian Wiertz, Guobo Chen, Sihan Liu, Yang Song, Yuan Lin, Andreas Herrmann, Davit A. Potoyan, Ho Cheung Shum
Institutions: Shenzhen University, University of Hong Kong, Iowa State University, DWI – Leibniz Institute for Interactive Materials, Shanghai Jiao Tong University, State Key Laboratory of Metal Matrix Composites
Language: English
Open Access status: green
OpenAlex ID: W7220934586
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