Area of research
Molecular Biology · Computational Theory and Mathematics
Research interest
Research interests include Protein Structure and Dynamics, Computational Drug Discovery Methods, Microtubule and mitosis dynamics, and Chemical Synthesis and Analysis.
Small-molecule inhibition of SARS-CoV-2 NSP14 RNA cap methyltransferase
BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations
Next-generation neuropeptide Y receptor small-molecule agonists inhibit mosquito-biting behavior
Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy Calculations
On-demand male contraception via acute inhibition of soluble adenylyl cyclase
Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors
Small-Molecule Inhibition of the Acyl-Lysine Reader ENL as a Strategy against Acute Myeloid Leukemia
Development of an improved inhibitor of Lats kinases to promote regeneration of mammalian organs
Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations
Small-molecule inhibition of Lats kinases may promote Yap-dependent proliferation in postmitotic mammalian tissues
Whole Cell Active Inhibitors of Mycobacterial Lipoamide Dehydrogenase Afford Selectivity over the Human Enzyme through Tight Binding Interactions
Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells
Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity
PARP1-dependent recruitment of KDM4D histone demethylase to DNA damage sites promotes double-strand break repair