Area of research
Computational Theory and Mathematics · Molecular Biology
Research interest
Research interests include Computational Drug Discovery Methods, Protein Structure and Dynamics, Antibiotic Resistance in Bacteria, and Pharmacogenetics and Drug Metabolism.
Comparison of radii sets, entropy, <scp>QM</scp> methods, and sampling on <scp>MM‐PBSA</scp>, <scp>MM‐GBSA</scp>, and <scp>QM/MM‐GBSA</scp> ligand binding energies of <scp><i>F</i></scp><i>. tularensis</i> enoyl‐<scp>ACP</scp> reductase (<scp>F</scp>abI)
Evaluating thermodynamic integration performance of the new amber molecular dynamics package and assess potential halogen bonds of enoyl-ACP reductase (FabI) benzimidazole inhibitors
Structural and biological evaluation of a novel series of benzimidazole inhibitors of Francisella tularensis enoyl-ACP reductase (FabI)
Hit Identification and Optimization in Virtual Screening: Practical Recommendations Based on a Critical Literature Analysis