Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates
Por um escritor misterioso
Last updated 20 março 2025


Accurate global machine learning force fields for molecules with hundreds of atoms

Machine learning/molecular dynamic protein structure prediction approach to investigate the protein conformational ensemble

BioSimLab - Research

Frontiers In silico Approaches for the Design and Optimization of Interfering Peptides Against Protein–Protein Interactions

Multiscale molecular dynamics simulations of lipid interactions with P- glycoprotein in a complex membrane - ScienceDirect

Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep- learning-guided molecular dynamics simulations

Molecules, Free Full-Text

Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates

Accelerating drug target inhibitor discovery with a deep generative foundation model

Biomedicines, Free Full-Text
Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates
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