Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. EncoderMap is a dimensionality reduction method that is tailored for the analysis of ...
Molecular dynamics (MD) simulations have been actively used in the study of protein structure and function. However, extensive sampling in the protein conformational space requires large computational ...
The molecular structures (i.e., conformation spaces, CS) of bio-macromolecules and the dynamics that molecules exhibit are crucial to the understanding of the basis of many diseases and in the ...
Hi @TobiasLe! I've been trying to modify dihedral_to_cartesian_diubi.py to generate conformations for a protein containing 196 residues from a trajectory I've obtained with GROMACS. For now I've just ...
The encoder (AB and pushbutton) functions are defined per layer. Adding multiple functions to encoders are cumbersome and would involve many duplications of each layer. An example keymap with 2 normal ...
Dimensionality reduction can be used to project high-dimensional molecular data into a simplified, low-dimensional map. One feature of our recently introduced dimensionality reduction technique ...
Molecular simulation is one example where large amounts of high-dimensional (high-d) data are generated. To extract useful information, e.g., about relevant states and important conformational ...
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to ...
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