Structure-Guided Bacteria Specificity and Wide Activity Spectrum of Endotoxin-Responsive Peptide Nanonets.

Autor: Tram NDT; Department of Pharmacy, National University of Singapore, 18 Science Drive 4, Singapore 117543, Singapore., Marzinek JK; Bioinformatics Institute (BII), Agency for Science, Technology and Research (A*STAR), 30 Biopolis Street, #07-01 Matrix, Singapore 138671, Singapore., Perrin L; Bioinformatics Institute (BII), Agency for Science, Technology and Research (A*STAR), 30 Biopolis Street, #07-01 Matrix, Singapore 138671, Singapore., Mukherjee D; Department of Pharmacy, National University of Singapore, 18 Science Drive 4, Singapore 117543, Singapore., Selvarajan V; Department of Pharmacy, National University of Singapore, 18 Science Drive 4, Singapore 117543, Singapore., Bond PJ; Bioinformatics Institute (BII), Agency for Science, Technology and Research (A*STAR), 30 Biopolis Street, #07-01 Matrix, Singapore 138671, Singapore.; Department of Biological Sciences, National University of Singapore, Singapore 117558, Singapore., Ee PLR; Department of Pharmacy, National University of Singapore, 18 Science Drive 4, Singapore 117543, Singapore.

Publikováno v: Nano letters [Nano Lett] 2024 Oct 30; Vol. 24 (43), pp. 13574-13582. Date of Electronic Publication: 2024 Oct 21.

Coarse-Grained Model of Glycosaminoglycans for Biomolecular Simulations.

Autor: Shivgan AT; National University of Singapore, Department of Biological Sciences, 14 Science Drive 4, Singapore 117543, Singapore.; Bioinformatics Institute (A*STAR), 30 Biopolis Street, #07-01 Matrix, Singapore 138671, Singapore., Marzinek JK; Bioinformatics Institute (A*STAR), 30 Biopolis Street, #07-01 Matrix, Singapore 138671, Singapore., Krah A; Bioinformatics Institute (A*STAR), 30 Biopolis Street, #07-01 Matrix, Singapore 138671, Singapore., Matsudaira P; National University of Singapore, Department of Biological Sciences, 14 Science Drive 4, Singapore 117543, Singapore., Verma CS; National University of Singapore, Department of Biological Sciences, 14 Science Drive 4, Singapore 117543, Singapore.; Bioinformatics Institute (A*STAR), 30 Biopolis Street, #07-01 Matrix, Singapore 138671, Singapore.; School of Biological sciences, Nanyang Technological University, 50 Nanyang Drive, Singapore 637551, Singapore., Bond PJ; National University of Singapore, Department of Biological Sciences, 14 Science Drive 4, Singapore 117543, Singapore.; Bioinformatics Institute (A*STAR), 30 Biopolis Street, #07-01 Matrix, Singapore 138671, Singapore.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Apr 23; Vol. 20 (8), pp. 3308-3321. Date of Electronic Publication: 2024 Feb 15.

Impact on S. aureus and E. coli Membranes of Treatment with Chlorhexidine and Alcohol Solutions: Insights from Molecular Simulations and Nuclear Magnetic Resonance.

Autor: Waller C; School of Chemistry, University of Southampton, SO17 1BJ, UK; Bioinformatics Institute, 30 Biopolis Street, Singapore 138671, Singapore., Marzinek JK; Bioinformatics Institute, 30 Biopolis Street, Singapore 138671, Singapore., McBurnie E; School of Chemistry, University of Southampton, SO17 1BJ, UK; Bioinformatics Institute, 30 Biopolis Street, Singapore 138671, Singapore., Bond PJ; Bioinformatics Institute, 30 Biopolis Street, Singapore 138671, Singapore; National University of Singapore, 14 Science Drive 4, Singapore 117543, Singapore., Williamson PTF; School of Biological Sciences, University of Southampton, SO17 1BJ, UK., Khalid S; School of Chemistry, University of Southampton, SO17 1BJ, UK; Department of Biochemistry, University of Oxford, OX1 3QU, UK. Electronic address: syma.khalid@bioch.ox.ac.uk.

Publikováno v: Journal of molecular biology [J Mol Biol] 2023 Jun 01; Vol. 435 (11), pp. 167953. Date of Electronic Publication: 2023 Jun 16.

Uncovering cryptic pockets in the SARS-CoV-2 spike glycoprotein.

Autor: Zuzic L; Bioinformatics Institute, Agency for Science, Technology and Research (A∗STAR), Singapore 138671, Singapore; Department of Chemistry, Faculty of Science and Engineering, Manchester Institute of Biotechnology, The University of Manchester, Manchester M1 7DN, UK., Samsudin F; Bioinformatics Institute, Agency for Science, Technology and Research (A∗STAR), Singapore 138671, Singapore., Shivgan AT; Bioinformatics Institute, Agency for Science, Technology and Research (A∗STAR), Singapore 138671, Singapore., Raghuvamsi PV; Department of Biological Sciences, National University of Singapore, Singapore 117543, Singapore., Marzinek JK; Bioinformatics Institute, Agency for Science, Technology and Research (A∗STAR), Singapore 138671, Singapore., Boags A; Bioinformatics Institute, Agency for Science, Technology and Research (A∗STAR), Singapore 138671, Singapore; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Pedebos C; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK; Department of Biochemistry, University of Oxford, Oxford OX1 3QU, UK., Tulsian NK; Department of Biological Sciences, National University of Singapore, Singapore 117543, Singapore; Department of Biochemistry, National University of Singapore, Singapore 117546, Singapore., Warwicker J; School of Biological Sciences, Faculty of Biology, Medicine and Health, Manchester Institute of Biotechnology, The University of Manchester, Manchester M1 7DN, UK., MacAry P; Life Sciences Institute, Centre for Life Sciences, National University of Singapore, Singapore 117546, Singapore., Crispin M; School of Biological Sciences, University of Southampton, Southampton SO17 1BJ, UK., Khalid S; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK; Department of Biochemistry, University of Oxford, Oxford OX1 3QU, UK. Electronic address: syma.khalid@bioch.ox.ac.uk., Anand GS; Department of Biological Sciences, National University of Singapore, Singapore 117543, Singapore; Department of Chemistry, The Pennsylvania State University, University Park, PA 16802, USA. Electronic address: gsa5089@psu.edu., Bond PJ; Bioinformatics Institute, Agency for Science, Technology and Research (A∗STAR), Singapore 138671, Singapore; Department of Biological Sciences, National University of Singapore, Singapore 117543, Singapore. Electronic address: peterjb@bii.a-star.edu.sg.

Publikováno v: Structure (London, England : 1993) [Structure] 2022 Aug 04; Vol. 30 (8), pp. 1062-1074.e4. Date of Electronic Publication: 2022 Jun 03.

Motional clustering in supra-τ c conformational exchange influences NOE cross-relaxation rate.

Autor: Kolloff C; Biozentrum, Universität Basel, Spitalstrasse 41, Basel 4056, Switzerland; Department of Computer Science and Engineering, Chalmers University of Technology, Rännvägen 6, Göteborg 412 58, Sweden. Electronic address: kolloff@chalmers.se., Mazur A; Biozentrum, Universität Basel, Spitalstrasse 41, Basel 4056, Switzerland. Electronic address: adam.mazur@unibas.ch., Marzinek JK; Bioinformatics Institute (A∗STAR), 30 Biopolis Street, #07-01 Matrix, Singapore 138671, Singapore. Electronic address: marzinekj@bii.a-star.edu.sg., Bond PJ; Bioinformatics Institute (A∗STAR), 30 Biopolis Street, #07-01 Matrix, Singapore 138671, Singapore; National University of Singapore, Department of Biological Sciences, 14 Science Drive 4, Singapore 117543, Singapore. Electronic address: peterjb@bii.a-star.edu.sg., Olsson S; Department of Computer Science and Engineering, Chalmers University of Technology, Rännvägen 6, Göteborg 412 58, Sweden. Electronic address: simonols@chalmers.se., Hiller S; Biozentrum, Universität Basel, Spitalstrasse 41, Basel 4056, Switzerland. Electronic address: sebastian.hiller@unibas.ch.

Publikováno v: Journal of magnetic resonance (San Diego, Calif. : 1997) [J Magn Reson] 2022 May; Vol. 338, pp. 107196. Date of Electronic Publication: 2022 Mar 23.