University of Maryland, Baltimore · PharmacologyMackerell Lab
Alexander D Mackerell · Baltimore, Maryland
Research Focus
Dr. Alexander D. Mackerell's lab at the University of Maryland Baltimore studies the shapes and behaviors of biological macromolecules like proteins and RNA to understand how these aspects relate to their functions. By developing new computational methods and models, the lab aims to improve drug discovery processes, especially in relation to therapeutic targets for diseases like cancer and infectious diseases. The research combines techniques in biomolecular simulation and conformational analysis to explore complex biochemical interactions.
macromolecular conformationsdrug discoverybiomolecular simulationsRNA foldingimmune responseforce field developmentcomputational modelingstructural biologyprotein dynamicschemical interactions
Research Aims
5AIM 01Investigate the conformational properties of RNA and glycoproteins to understand their biological functions.
AIM 02Develop optimized force field models for simulating drug-like molecules and biological macromolecules.
AIM 03Apply advanced sampling techniques to improve the understanding of ligand binding in drug discovery.
AIM 04Explore the role of specific ions in RNA folding and stability.
AIM 05Enhance computational methods for simulating large biological systems to facilitate drug development.
Skills the Lab Values
molecular dynamics simulationcomputational chemistrystructural modelingdeep neural networksMonte Carlo methodsforce field optimizationanalysis of molecular interactionsbiological data interpretationPython programmingdata visualization
Output against the department
Publications767top 4% of dept.17th of 462
this lab
most publishedleast published
Citations101ktop 1% of dept.3rd of 462
this lab
most citedleast cited
Career totals from OpenAlex, compared against labs that share a department. A department spans everything from one paper to tens of thousands, so bar heights are on a log scale — otherwise the largest lab would flatten every other bar to a line.