Appointment: Associate Professor

Research topics:

• To use computational tools from PDE, differential geometry, algebraic topology and statistical learning to study the biomolecular structure, flexibility, dynamics, and functions.
• Topological data analysis (TDA), topology based machine learning/deep learning models, and their applications in drug design.

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1 to 10 of 59 Results
WPH_code.rar
Nov 8, 2023 - Replication Data for: Weighted persistent homology for biomolecular data analysis
RAR Archive - 366.7 KB - MD5: cafb2955290898f9377fcea9eb8428a9
Data and codes to generate LWPH based features for A-, B-, and Z-types of DNA
FinGAT.rar
Jun 23, 2023 - Replication Data for: Fingerprint-Enhanced Graph Attention Network (FinGAT) Model for Antibiotic Discovery
RAR Archive - 1.6 MB - MD5: 6b43a647395d45a8ab13ab6b9695d9d9
PerSpectSC-ML.rar
Jun 23, 2023 - Replication Data for: Persistent spectral simplicial complex-based machine learning for chromosomal structural analysis in cellular differentiation
RAR Archive - 424.4 KB - MD5: 3b3eb2438b59f23819f5a285673f3926
Hodge-Theory-main.rar
Jun 23, 2023 - Replication Data for: Hodge theory-based biomolecular data analysis
RAR Archive - 7.5 MB - MD5: 6e2cf9d3d584e810b17b0a0be1a5183f
PerSpect-Ensemble-Learning.rar
Jun 23, 2023 - Replication Data for: Persistent spectral based ensemble learning (PerSpect-EL) for protein-protein binding affinity prediction
RAR Archive - 11.7 MB - MD5: 3201186202272ef8fb129c2780986f5a
Forman-Persistent-Ricci-Curvature.rar
Jun 23, 2023 - Replication Data for: Forman Persistent Ricci Curvature (FPRC) in Protein-Ligand Binding Affinity Predictions
RAR Archive - 2.4 MB - MD5: 4226d6f100d5c4f2caab6009a454412a
VAULT_4V60_v1.rar
Jun 12, 2023 - Replication Data for: Multiscale virtual particle based elastic network model (MVP-ENM) for normal mode analysis of large-sized biomolecules
RAR Archive - 45.3 MB - MD5: 11f50820eece6bfbe0058cb031c231d4
Data and Code for generating density profile of PDBID: 4V60
WPH_Osmolytes.rar
Jun 12, 2023 - Replication Data for: Weighted persistent homology for osmolyte molecular aggregation and hydrogen-bonding network analysis
RAR Archive - 16.9 KB - MD5: c7344a5c72aedc2ed88cef53fd39d358
Data and codes to replicate the weighted persistent homology for TMAO and urea.
Hypergraph-based-Persistent-Cohomology-master.zip
Apr 6, 2021 - Replication Data for: Hypergraph based persistent cohomology (HPC) for molecular representations in drug design
ZIP Archive - 185.3 MB - MD5: 38015fd58aee816e3cc070e48f1fe80d
build_lig_2007.py
Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction
Python Source Code - 4.9 KB - MD5: a7fc5e0fe3e67110c6ca3b80a0a667b4
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