MD Simulations Reveal Complex Water Paths in Squalene–Hopene Cyclase: Tunnel-Obstructing Mutations Increase the Flow of Water in the Active Site

• Camilla Gustafsson,
• Serguei Vassiliev,
• Charlotte Kürten,
• Per-Olof Syrén,
• Tore Brinck

Affiliations

Camilla Gustafsson

Applied Physical Chemistry, School of Chemical Science and Engineering, KTH Royal Institute of Technology, Stockholm, Sweden

Serguei Vassiliev

Department of Biological Sciences, Brock University, St. Catharines, Ontario, Canada

Charlotte Kürten

Science for Life Laboratory, StockholmSchool of Biotechnology, Division of Proteomics and Nanobiotechnology, KTH Royal Institute of Technology, Solna, Sweden

Per-Olof Syrén

Applied Physical Chemistry, School of Chemical Science and Engineering, KTH Royal Institute of Technology, Stockholm, Sweden

Tore Brinck

Applied Physical Chemistry, School of Chemical Science and Engineering, KTH Royal Institute of Technology, Stockholm, Sweden