Biochemistry | Oncology | Pharmacology Unveiling Conformational States of CDK6 Caused by Binding of Vcyclin Protein and Inhibitor by Combining Gaussian Accelerated Molecular Dynamics and Deep Learning. June 19, 2024
Environmental Medicine | Risk Management Construction of an antidepressant priority list based on functional, environmental, and health risks using an interpretable mixup-transformer deep learning model. June 6, 2024
Bioinformatics | Biophysics | Computational Biology Deep learning path-like collective variable for enhanced sampling molecular dynamics. May 15, 2024
Bioinformatics | Molecular Biology | Virology Tepotinib and tivantinib as potential inhibitors for the serine/threonine kinase of the mpox virus: insights from structural bioinformatics analysis. March 26, 2024
Chemistry | Molecular Dynamics Implementation and Validation of an OpenMM Plugin for the Deep Potential Representation of Potential Energy. February 10, 2024
Computer Science | Oncology A computational tumor growth model experience based on molecular dynamics point of view using deep cellular automata. February 7, 2024
Bioinformatics | Computational Biology | Drug Discovery DynamicBind: predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model. February 5, 2024
Bioinformatics | Pharmacology | Structural Biology MoDAFold: a strategy for predicting the structure of missense mutant protein based on AlphaFold2 and molecular dynamics. February 2, 2024
Chemistry | Materials Science Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution? January 23, 2024
Biochemistry | Computational Biology DP/MM: A Hybrid Model for Zinc-Protein Interactions in Molecular Dynamics. January 10, 2024
Microbiology | Pharmacology Machine Learning-Guided Discovery of AcrB and MexB Efflux Pump Inhibitors. January 10, 2024
Biochemistry | Molecular Biology Analyzing Molecular Dynamics Trajectories Thermodynamically through Artificial Intelligence. January 9, 2024