Sep 2026· Zenodo (CERN European Organization for Nuclear Research)
Protein Structure and Dynamics
Abstract
This paper presents a novel approach to biological molecular dynamics simulations utilizing dynamic topology. Traditional methods often rely on static molecular arrangements, limiting the ability to capture intricate interactions. We introduce a dynamic topology framework that dynamically adjusts the geometry of molecules, allowing for more realistic and accurate simulation of molecular behavior. This framework enhances the simulation's precision by explicitly modeling the underlying topology of the system. The core mechanism involves constructing a dynamic topology representation, which then guides the simulation of molecular motion and interactions. We demonstrate the effectiveness of this approach through a series of simulations of protein folding and protein-protein interactions, showcasing improved accuracy and a more detailed understanding of molecular dynamics.
The comparison of adopter and non-adopter sample reveals three potential adoption inhibitor, security, data privacy, and portability, which underlines the importance of the technical and security perspectives for research investigating the adoption of technology.
Nattakarn Phaphoom, Xiaofeng Wang, S. Samuel et al.· Journal of Systems and Softw...· 111 citations· ⚡8
This study investigates how Lean internal startup facilitates software product innovation in large companies and identifies its enablers and inhibitors, and shows the potential of the method-in-action framework to investigate the Lean startup approach in non-startup context.
Henry Edison, Nina M. Smørsgård, Xiaofeng Wang et al.· Journal of Systems and Softw...· 78 citations· ⚡6
This paper highlights the challenges to conduct proper affect-related studies with psychology, provides a comprehensive literature review in affect theory, and proposes guidelines for conducting psychoempirical software engineering.
D. Graziotin, Xiaofeng Wang, P. Abrahamsson· SSE@SIGSOFT FSE· 56 citations· ⚡4
This study conducts a multiple case study on twenty European software startups and proposes a prototype-centric learning model in early stage software startups, and identifies factors that occur as barriers but also facilitators for prototyping in earlystage software startups.
Anh Nguyen-Duc, Xiaofeng Wang, P. Abrahamsson· International Conference on...· 44 citations· ⚡5
It is demonstrated that linker-free PROTACs can outperform traditional designs, marking a paradigm shift in PROTAC development for targeted protein degradation.
Pinal, a 16-billion-parameter foundation model that produces protein candidates from natural-language functional descriptions, supports natural language as a high-level interface for candidate generation in protein design, enabling programmable exploration with reduced reliance on manually specified structural or sequence constraints.
A new machine-learning framework aims to improve the success rate of computational protein design while moving away from results that reproduce sequences found in nature.
