A coarse grained circular statistical tool that allows us to estimate the role of local and nonlocal factors in determining both the secondary and tertiary structure of globular proteins.
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Updated
May 24, 2017 - MATLAB
A coarse grained circular statistical tool that allows us to estimate the role of local and nonlocal factors in determining both the secondary and tertiary structure of globular proteins.
Some Rosetta Scripts that allow for various simple tasks
📐 Implementation of the c-RMSD and d-RMSD algorithms
🧪 Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
2 homeworks for "Algorithms in Structural Biology" Master course of Data Science and Information Technologies (DSIT)
Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.
lich-test is an analysis tool for ice conformation classification.
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Reconstruction of 3D conformation of chromatin fiber using single cell Hi-C data
Structural Analysis of Porphyrinoids & Corrinoids
Data set (DUDE+ Diverse) and scripts from the article: On the relevance of query definition in the performance of 3D ligand-based virtual screening
This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎
A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
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