CHARMM-GUI Supports Hydrogen Mass Repartitioning and Different Protonation States of Phosphates in Lipopolysaccharides

Author:

Gao Ya1ORCID,Lee Jumin2ORCID,Smith Iain Peter Shand3ORCID,Lee Hwayoung2ORCID,Kim Seonghoon24ORCID,Qi Yifei5ORCID,Klauda Jeffery B.6ORCID,Widmalm Göran7ORCID,Khalid Syma3ORCID,Im Wonpil2ORCID

Affiliation:

1. School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, Shanghai 201620, China

2. Department of Biological Sciences, Department of Chemistry, Department of Bioengineering, and Department of Computer Science and Engineering, Lehigh University, Bethlehem, Pennsylvania 18015, United States

3. School of Chemistry, University of Southampton, Southampton S017 1BJ, U.K.

4. School of Computational Sciences, Korea Institute for Advanced Study, Seoul 02455, Republic of Korea

5. Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China

6. Department of Chemical and Biomolecular Engineering and the Biophysics Program, University of Maryland, College Park, Maryland 20742, United States

7. Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, SE-10691 Stockholm, Sweden

Funder

Engineering and Physical Sciences Research Council

Svenska Forskningsr?det Formas

Alexander von Humboldt-Stiftung

National Natural Science Foundation of China

National Institute of General Medical Sciences

National Science Foundation

KIAS individual grant

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

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