Debsindhu Bhowmik Computational Scientist Contact bhowmikd@ornl.gov | 865.576.9139 All Publications Language Models for the Prediction of SARS-CoV-2 Inhibitors... Secure Collaborative Environment for Seamless Sharing of Scientific Knowledge... Automating Genetic Algorithm Mutations for Molecules Using a Masked Language Model... How Distinct Structural Flexibility within SARS-CoV-2 Spike Protein Reveals Potential Therapeutic Targets... Application of Machine Learning Techniques to an Agent-Based Model of Pantoea... The Role of Hydrophobic Nodes in the Dynamics of Class A β-Lactamases... Inter-Subunit Dynamics Controls Tunnel Formation During the Oxygenation Process in Hemocyanin Hexamers... Building an edge computing infrastructure for rapid multi-dimensional electron microscopy... ProtTrans: Towards Cracking the Language of Lifes Code Through Self-Supervised Deep Learning and High Performance Computing... Dynamic Profiling of β-Coronavirus 3CL Mpro Protease Ligand-Binding Sites... Using GANs with adaptive training data to search for new molecules... Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19... Uncovering a membrane-distal conformation of KRAS available to recruit RAF to the plasma membrane... Structure-based enzyme engineering improves donor-substrate recognition of Arabidopsis thaliana Glycosyltransferases... Biochemical and structural analyses reveal that the tumor suppressor neurofibromin (NF1) forms a high-affinity dimer... Visual Analytics for Deep Embeddings of Large Scale Molecular Dynamics Simulations... DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations for Protein Folding... Towards Native Execution of Deep Learning on a Leadership-Class HPC System... Mechanism of glucocerebrosidase activation and dysfunction in Gaucher disease unraveled by molecular dynamics and deep learni... Deep clustering of protein folding simulations... Dynamical disparity between hydration shell water and RNA in a hydrated RNA system... Small-Angle Neutron Scattering Reveals Energy Landscape for Rhodopsin Photoactivation... Influence of molecular shape on self-diffusion under severe confinement: A molecular dynamics study... Effect of molecular shape on rotation under severe confinement... An automated analysis workflow for optimization of force-field parameters using neutron scattering data... Pagination Current page 1 Page 2 Next page ›› Last page Last » Key Links ORCID personal homepage: google scholar: twitter: Organizations Computing and Computational Sciences Directorate Computational Sciences and Engineering Division Advanced Computing in Health Sciences Section Biostatistics and Biomedical Informatics Group User Facilities Oak Ridge Leadership Computing Facility High Flux Isotope Reactor Spallation Neutron Source Neutron Sciences Directorate
