AIMC Topic: Protein Multimerization

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Machine Learning of Molecular Dynamics Simulations Provides Insights into the Modulation of Viral Capsid Assembly.

Journal of chemical information and modeling May 26, 2025
An effective approach in the development of novel antivirals is to target the assembly of viral capsids by using capsid assembly modulators (CAMs). CAMs targeting hepatitis B virus (HBV) have two major modes of function: they can either accelerate nu...
Machine Learning Hepatitis B virus Molecular Dynamics Simulation Protein Conformation Virus Assembly Capsid Proteins Capsid Protein Multimerization
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Integrating different approaches for the identification of new disruptors of HIV-1 capsid multimerization.

Biochemical and biophysical research communications May 12, 2025
Human Immunodeficiency Virus (HIV) belongs to the Lentivirus genus, Retroviridae family, enveloped by a lipid bilayer within which the capsid protein encases the viral genome, reverse transcriptase, and integrase proteins, key components for viral re...
Humans HIV Infections Anti-HIV Agents HIV-1 Capsid Proteins Capsid Protein Multimerization
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Machine learning-driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins.

Proceedings of the National Academy of Sciences of the United States of America Jan 4, 2022
RAS is a signaling protein associated with the cell membrane that is mutated in up to 30% of human cancers. RAS signaling has been proposed to be regulated by dynamic heterogeneity of the cell membrane. Investigating such a mechanism requires near-at...
Humans Machine Learning Signal Transduction Lipids Molecular Dynamics Simulation Cell Membrane Protein Multimerization Proto-Oncogene Proteins p21(ras)
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Accurate prediction of inter-protein residue-residue contacts for homo-oligomeric protein complexes.

Briefings in bioinformatics Sep 2, 2021
Protein-protein interactions play a fundamental role in all cellular processes. Therefore, determining the structure of protein-protein complexes is crucial to understand their molecular mechanisms and develop drugs targeting the protein-protein inte...
Humans Software Molecular Docking Simulation Deep Learning Protein Binding Proteins Datasets as Topic Binding Sites Protein Multimerization Protein Interaction Domains and Motifs Protein Conformation, alpha-Helical Protein Conformation, beta-Strand
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Computational Models for Self-Interacting Proteins Prediction.

Protein and peptide letters Jan 1, 2020
Self-Interacting Proteins (SIPs), whose two or more copies can interact with each other, have significant roles in cellular functions and evolution of Protein Interaction Networks (PINs). Knowing whether a protein can act on itself is important to un...
Machine Learning Computer Simulation Drug Design Protein Interaction Maps Protein Binding Proteins Databases, Protein Models, Molecular Protein Multimerization
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