Area of research
Molecular Biology · Atomic and Molecular Physics, and Optics
Research interest
Research interests include Protein Structure and Dynamics, Spectroscopy and Quantum Chemical Studies, Epigenetics and DNA Methylation, and Enzyme Structure and Function.
A marine analgesic peptide, Contulakin-G, and neurotensin are distinct agonists for neurotensin receptors: uncovering structural determinants of desensitization properties
BCR-ABL1 Compound Mutations Combining Key Kinase Domain Positions Confer Clinical Resistance to Ponatinib in Ph Chromosome-Positive Leukemia
Coarse-Graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to Monatomic Anisotropic Water Models Using Relative Entropy Minimization
Combined STAT3 and BCR-ABL1 inhibition induces synthetic lethality in therapy-resistant chronic myeloid leukemia
Design, Optimization, and Pre-Clinical Evaluation of Direct, Mechanism-Based STAT3 Inhibitors for Treating Myeloid Disorders
Molecular Recognition and Ligand Association
Solvent fluctuations in hydrophobic cavity–ligand binding kinetics
Protein Recognition by Short Peptide Reversible Inhibitors of the Chromatin-Modifying LSD1/CoREST Lysine Demethylase
Expanding the Druggable Space of the LSD1/CoREST Epigenetic Target: New Potential Binding Regions for Drug-Like Molecules, Peptides, Protein Partners, and Chromatin
Molecular dynamics simulations indicate an induced-fit mechanism for LSD1/CoREST-H3-histone molecular recognition
Variational Implicit-Solvent Modeling of Host–Guest Binding: A Case Study on Cucurbit[7]uril|
LSD1/CoREST is an allosteric nanoscale clamp regulated by H3-histone-tail molecular recognition
Water-Driven Cavity–Ligand Binding: Comparison of Thermodynamic Signatures from Coarse-Grained and Atomic-Level Simulations
On the Role of Dewetting Transitions in Host–Guest Binding Free Energy Calculations