- Managing two direct reports: an AI/ML Scientist and a Postdoctoral Associate in QM/MM applications. - Developing a ML-driven co-crystal structure property-based flexible pharmacophore method with pharmacophore alignment and comparison capability.- Developing AI and Bayesian Inference (experimental) augmented extension to the current hybrid GPU/CPU-based Giga-scale virtual screening platform to improve accuracy and access Tera-scale synthetically accessible "Chemverse".- End-to-end Optimizations of lead generation platform (Protocol optimization of Opteron-Robotics at the HTS assay level and Noise reduction filter implementation for Differential Scanning Fluorometry Screens (DSF) | Chemical Library design, Cheminformatics, and ML models for DNA Encoded Library Screens (DEL) | Data analysis and predictive model development for Calorimetric (ITC) Surface Plasmon Resonance (SPR), Microscale Thermophoresis (MST) and Mass-Spec (MS)-based readouts).- Developing Deep-learning, and cheminformatics methods for improving in-silico characterization of ligand-protein interaction of novel anti-viral and immune-oncology targets with sparse structural data.- Molecular modeling, Molecular simulations (AA/CG MD, REMD, MC), and Stat-Mech-based method development to compute relative and absolute binding free energies in protein-protein and protein-ligand complexes.

- Implementing and optimizing hybrid CPU / GPU-based, massively parallel, virtual ligand screening platform with the capability of screening billion scale ligand libraries. - Implementing and automating data analysis pipelines for high-throughput screening platforms (DEL, CETSA, DSF).- Assessing and utilizing ML, Deep-learning, and cheminformatics based techniques in the elucidation of small molecular structure activity relationships with disease relevant protein targets.- Molecular modeling, Molecular simulations and Statistical Mechanics based characterization of protein-protein and protein-ligand interactions.

Supporting drug discovery efforts by applying computational chemistry approaches such as ligand docking, molecular dynamics simulations, pharmacophore modeling, QSAR/ADMET models, and small-scale library design.

Developing highly parallelized small and macro-molecular property analysis and data visualization algorithms for Big-Data sets generated from long timescale scale MD simulations.Long-timescale fully atomistic MD simulations of transmembrane proteins in raft-like membranes probing the fundamental driving forces of protein migration.

Computational Chemistry and Biophysics Research - Straub Lab, BUExpertise in high-performance computing environments: CPU-Clusters, GPU-clusters, Cloud-Systems and Application-specific integrated circuits (ASICs).First-ever fully atomistic modeling of de-novo lipid phase separation in raft-like membranes using millisecond timescale MD simulations in Anton-2 ASIC.Applications of all-atom, coarse-grained, and ultra-coarse-grained molecular dynamics simulation in complex membrane-protein systems relevant to Alzheimer’s diseases.Designing pattern recognition algorithms in soft matter systems: application in domain boundary detection in lipid membranes.Probing lipid and cholesterol dynamics in complex lipid membrane environments.Identifying cholesterol and sphingomyelin aggregate structure ensemble in membrane mimetic environments. Atomistic modeling of de novo lipid phase separation in ternary lipid mixtures.Investigating protein migration and colocalization in lipid raft mimicking membrane environments.Extracting mechanical and interfacial properties of heterogeneous lipid membranes through a combination of theoretical formulations and computational algorithms.Modeling artificial virus nanoparticle surfaces to examine lipid-mediated virus-cell interactions.Parameter development for novel classes of biomolecules – sulfated Poly-amido-saccharides.

Undergraduate Teaching at BU Chemistry Department.

Verification and Validation of current Air Quality monitoring methods.

Tutorial conduction and Laboratory coordination for the undergrads in the Department of Chemistry. Assisting Masters Programs in Analytical and Organic Chemistry.