Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions-Reference-Cited by-同舟云学术

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Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions

Published:2022-12-15 Issue:1 Volume:63 Page:281-298
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

El Harrar Till¹²^ORCID,Gohlke Holger²³^ORCID

Affiliation:

1. Institute of Biotechnology, RWTH Aachen University, 52074 Aachen, Germany

2. John von Neumann Institute for Computing (NIC), Jülich Supercomputing Centre (JSC), Institute of Biological Information Processing (IBI-7: Structural Biochemistry), and Institute of Bio- and Geosciences (IBG-4: Bioinformatics), Forschungszentrum Jülich GmbH, 52428 Jülich, Germany

3. Institute for Pharmaceutical and Medicinal Chemistry, Heinrich Heine University Düsseldorf, 40225 Düsseldorf, Germany

Funder

Bundesministerium f?r Bildung und Forschung

European Regional Development Fund

Deutsche Forschungsgemeinschaft

Juelich-Aachen Research Alliance Center for Simulation and Data Science

State of North-Rhine Westphalia

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.2c01123

Reference250 articles.

1. Amino Acids and Peptides

2. Constraint Network Analysis (CNA): A Python Software Package for Efficiently Linking Biomacromolecular Structure, Flexibility, (Thermo-)Stability, and Function

3. The FoldX web server: an online force field

4. Rosetta3

5. Modeling Complex RNA Tertiary Folds with Rosetta

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