3 citations · 11 across the 6 of their papers we have counts for
6 papers
Bond strengths in solids computed from a Wannier-type construction of local vibrational modes
Mateusz Mojsak, Elfi Kraka, Adam A. L. Michalchuk
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates…
XInsight: Revealing Model Insights for GNNs with Flow-based Explanations
Eli Laird, Ayesh Madushanka, Elfi Kraka +1
Progress in graph neural networks has grown rapidly in recent years, with many new developments in drug discovery, medical diagnosis, and recommender systems. While this progress i…
Automated and accurate protein structure description: Distribution of Ideal Secondary Structural Units in Natural Proteins
Sushilee Raganathan, Dmitry Izotov, Elfi Kraka +1
A new method for the Automated Protein Structure Analysis (APSA) is derived, which simplifies the protein backbone to a smooth curve in 3-dimensional space. For the purpose of obta…
Classification of Supersecondary Structures in Proteins Using the Automated Protein Structure Analysis Method
Sushilee Ranganathan, Dmitry Izotov, Elfi Kraka +1
The Automated Protein Structure Analysis (APSA) method is used for the classification of supersecondary structures. Basis for the classification is the encoding of three-dimensiona…
Projecting Three-dimensional Protein Structure into a One-dimensional Character Code Utilizing the Automated Protein Structure Analysis Method
Sushilee Ranganathan, Dmitry Izotov, Elfi Kraka +1
The protein backbone is described as a smooth curved and twisted line in three-dimensional (3D) space and characterized by its curvature and torsion both expressed as…
Description and Recognition of Regular and Distorted Secondary Structures in Proteins Using the Automated Protein Structure Analysis Method
S. Ranganathan, D. Izotov, E. Kraka +1
The Automated Protein Structure Analysis (APSA) method, which describes the protein backbone as a smooth line in 3-dimensional space and characterizes it by curvature kappa and tor…