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

Author:

Gustafsson Camilla1,Vassiliev Serguei2ORCID,Kürten Charlotte3,Syrén Per-Olof13,Brinck Tore1ORCID

Affiliation:

1. Applied Physical Chemistry, School of Chemical Science and Engineering, KTH Royal Institute of Technology, Teknikringen 36, 100 44 Stockholm, Sweden

2. Department of Biological Sciences, Brock University, Mackenzie Chown F 234, 1812 Sir Isaac Brock Way, St. Catharines, Ontario L2S 3A1, Canada

3. Science for Life Laboratory, Stockholm—School of Biotechnology, Division of Proteomics and Nanobiotechnology, KTH Royal Institute of Technology, Tomtebodavägen 23a, 171 65 Solna, Sweden

Funder

Vetenskapsr?det

Natural Sciences and Engineering Research Council of Canada

Publisher

American Chemical Society (ACS)

Subject

General Chemical Engineering,General Chemistry

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