Leveraging Machine Learning-Guided Molecular Simulations Coupled with Experimental Data to Decipher Membrane Binding Mechanisms of Aminosterols-Reference-Cited by-同舟云学术

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Leveraging Machine Learning-Guided Molecular Simulations Coupled with Experimental Data to Decipher Membrane Binding Mechanisms of Aminosterols

Published:2024-07-09 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Muscat Stefano¹^ORCID,Errico Silvia²^ORCID,Danani Andrea¹,Chiti Fabrizio²^ORCID,Grasso Gianvito¹^ORCID

Affiliation:

1. Dalle Molle Institute for Artificial Intelligence IDSIA USI-SUPSI, Via la Santa 1 ,Lugano-Viganello 6962, Switzerland

2. Department of Experimental and Clinical Biomedical Sciences, Section of Biochemistry, University of Florence, Florence 50134, Italy

Funder

Centro Svizzero di Calcolo Scientifico

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00127

Reference76 articles.

1. Intrinsic Membrane Permeability to Small Molecules

2. H2S signalling through protein sulfhydration and beyond

3. No facilitator required for membrane transport of hydrogen sulfide

4. Velocity of CO2 Exchange in Blood

5. Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes

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