Faster but Not Sweeter: A Model of <i>Escherichia coli</i> Re-level Lipopolysaccharide for Martini 3 and a Martini 2 Version with Accelerated Kinetics-Reference-Cited by-同舟云学术

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Faster but Not Sweeter: A Model of Escherichia coli Re-level Lipopolysaccharide for Martini 3 and a Martini 2 Version with Accelerated Kinetics

Published:2024-07-15 Issue:15 Volume:20 Page:6890-6903
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Brandner Astrid F.¹^ORCID,Prakaash Dheeraj¹,Blanco González Alexandre¹²³⁴^ORCID,Waterhouse Fergus¹,Khalid Syma¹^ORCID

Affiliation:

1. Department of Biochemistry, University of Oxford, Oxford OX1 3QU, England

2. Departamento de Física Aplicada, Universidade de Santiago de Compostela, Santiago de Compostela 15782, Spain

3. Departamento de Química Orgánica, Universidade de Santiago de Compostela, Santiago de Compostela 15782, Spain

4. MD.USE Innovations S.L., Edificio Emprendia, Santiago de Compostela 15782, Spain

Funder

Engineering and Physical Sciences Research Council

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00374

Reference40 articles.

1. Molecular basis of bacterial outer membrane permeability

2. Sea Spray Aerosol: Where Marine Biology Meets Atmospheric Chemistry

3. Heterogeneous Chemistry of Lipopolysaccharides with Gas-Phase Nitric Acid: Reactive Sites and Reaction Pathways

4. Cation-Driven Lipopolysaccharide Morphological Changes Impact Heterogeneous Reactions of Nitric Acid with Sea Spray Aerosol Particles

5. Molecular dynamics simulations of bacterial outer membrane lipid extraction: Adequate sampling?

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