Statistical criteria for quantitative prediction of protein-ligand dissociation rate using all-atom Molecular Dynamics-Reference-Cited by-同舟云学术

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Statistical criteria for quantitative prediction of protein-ligand dissociation rate using all-atom Molecular Dynamics

Published:2022-11-24 Issue: Volume: Page:
ISSN:
Container-title:2022 7th International Conference on Intelligent Informatics and Biomedical Science (ICIIBMS)
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Author:

Postnikov Eugene B.¹,Maximova Ekaterina²,Farafonov Vladimir³,Lavrova Anastasia I.⁴,Nerukh Dmitry⁵

Affiliation:

1. Kursk State University,Department of Theoretical Physics,Kursk,Russia

2. Technische Universität Dresden,Center for Molecular and Cellular Bioengineering,Dresden,Germany

3. V. N. Karazin Kharkiv National University,Kharkiv,Ukraine

4. Saint-Petersburg State University,Saint-Petersburg State Research Institute of Phthisiopulmonology,Saint-Petersburg,Russia

5. Aston University,Department of Mathematics,Birmingham,UK

Publisher

IEEE

Link

http://xplorestaging.ieee.org/ielx7/9971144/9971469/09971653.pdf?arnumber=9971653

Reference3 articles.

1. NIST/SEMATECH e-Handbook of Statistical Methods,0

2. Protein–Ligand Dissociation Rate Constant from All-Atom Simulation

3. A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories

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