Fundamental Redesign of the TIGER2hs Kernel to Address Severe Parameter Sensitivity-Reference-Cited by-同舟云学术

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Fundamental Redesign of the TIGER2hs Kernel to Address Severe Parameter Sensitivity

Published:2022-08-25 Issue:17 Volume:62 Page:4200-4209
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Schulig Lukas¹^ORCID,Geist Norman²^ORCID,Delcea Mihaela²^ORCID,Link Andreas¹^ORCID,Kulke Martin³^ORCID

Affiliation:

1. Department of Medicinal and Pharmaceutical Chemistry, University of Greifswald, Friedrich-Ludwig-Jahn-Straße 17, 17489 Greifswald, Germany

2. Department of Biophysical Chemistry, University of Greifswald, Felix-Hausdorff-Straße 4, 17489 Greifswald, Germany

3. MSU-DOE Plant Research Laboratory, Michigan State University, 612 Wilson Road, East Lansing, Michigan 48824, United States of America

Funder

North-German Supercomputing Alliance

Publisher

American Chemical Society (ACS)

Subject

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

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00476

Reference56 articles.

1. Revolutionary cryo-EM is taking over structural biology

2. New developments in crystallography: exploring its technology, methods and scope in the molecular biosciences

3. Protein dynamics and function from solution state NMR spectroscopy

4. Protein crystallography for aspiring crystallographers or how to avoid pitfalls and traps in macromolecular structure determination

5. Molecular dynamics simulations: advances and applications

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1. Acetyl-CoA synthetase activity is enzymatically regulated by lysine acetylation using acetyl-CoA or acetyl-phosphate as donor molecule;Nature Communications;2024-07-17

2. Advances in the discovery of new chemotypes through ultra-large library docking;Expert Opinion on Drug Discovery;2023-02-02

3. Molecular interplay of ADAMTS13-MDTCS and von willebrand Factor-A2: deepened insights from extensive atomistic simulations;Journal of Biomolecular Structure and Dynamics;2022-10-21

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