Alexander D. MacKerell, Jr. is an American biophysicist who is the Grollman-Glick Professor of Pharmaceutical Sciences at the

University of Maryland, Baltimore The University of Maryland, Baltimore (UMB) is a public university in Baltimore, Maryland, United States. Founded in 1807, it is the second oldest college in Maryland and comprises some of the oldest professional schools of dentistry, law, me ...

(UMB) and the Director of the

Computer-Aided Drug Design Automation describes a wide range of technologies that reduce human intervention in processes, mainly by predetermining decision criteria, subprocess relationships, and related actions, as well as embodying those predeterminations in machine ...

(CADD) Center at UMB. He is also the Co-Founder and Chief Scientific Officer of the drug design tech company SilcsBio. In 2022, MacKerell was awarded the prestigious

American Chemical Society The American Chemical Society (ACS) is a scientific society based in the United States that supports scientific inquiry in the field of chemistry. Founded in 1876 at New York University, the ACS currently has more than 155,000 members at all ...

Award for Computers in Chemical and Pharmaceutical Research.

Education and early career

Alexander D. MacKerell, Jr. began his post-secondary education at

Rowan College of South Jersey Rowan College of South Jersey (RCSJ) is a public university, public community college with two campuses in the South Jersey region of New Jersey. The first, Gloucester Main Campus, is in Sewell, New Jersey, Sewell. The second, Cumberland Branc ...

, then Gloucester County College. He obtained an associate degree in biology in 1979, then a bachelor's degree in chemistry from the

University of Hawaiʻi at Mānoa The University of Hawaii at Mānoa is a Public university, public Land-grant university, land-grant research university in Honolulu, Hawaii, United States. It is the flagship campus of the University of Hawaiʻi system and houses the main offic ...

in 1981. MacKerell returned to New Jersey and enrolled at

Rutgers University Rutgers University ( ), officially Rutgers, The State University of New Jersey, is a Public university, public land-grant research university consisting of three campuses in New Jersey. Chartered in 1766, Rutgers was originally called Queen's C ...

to work on a PhD under biochemist Regina Pietruszko, which he completed in 1985. MacKerell held a postdoctoral fellowship at the

Karolinska Institute The Karolinska Institute (KI; ; sometimes known as the (Royal) Caroline Institute in English) is a research-led medical university in Solna within the Stockholm urban area of Sweden and one of the foremost medical research institutes globally ...

under Rudolf Rigler for two years before moving back to the US where he worked on the development of the

CHARMM Chemistry at Harvard Macromolecular Mechanics (CHARMM) is the name of a widely used set of force fields for molecular dynamics, and the name for the molecular dynamics simulation and analysis computer software package associated with them. The CH ...

protein Proteins are large biomolecules and macromolecules that comprise one or more long chains of amino acid residue (biochemistry), residues. Proteins perform a vast array of functions within organisms, including Enzyme catalysis, catalysing metab ...

force field under

Martin Karplus Martin Karplus (; March 15, 1930 – December 28, 2024) was an Austrian and American theoretical chemist. He was the Theodore William Richards Professor of Chemistry at Harvard University. He was also the director of the Biophysical Chemistry L ...

Harvard University Harvard University is a Private university, private Ivy League research university in Cambridge, Massachusetts, United States. Founded in 1636 and named for its first benefactor, the History of the Puritans in North America, Puritan clergyma ...

. MacKerell is currently a professor at

in the Department of Pharmaceutical Sciences.

Research

MacKerell's research contributions have been primarily in the field of computational biophysics, using modeling and simulation techniques such as

Molecular dynamics Molecular dynamics (MD) is a computer simulation method for analyzing the Motion (physics), physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamics ( ...

Monte Carlo Monte Carlo ( ; ; or colloquially ; , ; ) is an official administrative area of Monaco, specifically the Ward (country subdivision), ward of Monte Carlo/Spélugues, where the Monte Carlo Casino is located. Informally, the name also refers to ...

to study the structure, function, and dynamics of biological macromolecules, including drug design. MacKerell has been a leading developer of the widely-used

all-atom additive force field, particularly on

parameterization In mathematics, and more specifically in geometry, parametrization (or parameterization; also parameterisation, parametrisation) is the process of finding parametric equations of a curve, a surface (mathematics), surface, or, more generally, a ma ...

lipids Lipids are a broad group of organic compounds which include fats, waxes, sterols, fat-soluble vitamins (such as vitamins Vitamin A, A, Vitamin D, D, Vitamin E, E and Vitamin K, K), monoglycerides, diglycerides, phospholipids, and others. The fu ...

nucleic acids Nucleic acids are large biomolecules that are crucial in all cells and viruses. They are composed of nucleotides, which are the monomer components: a 5-carbon sugar, a phosphate group and a nitrogenous base. The two main classes of nucleic a ...

carbohydrates A carbohydrate () is a biomolecule composed of carbon (C), hydrogen (H), and oxygen (O) atoms. The typical hydrogen-to-oxygen atomic ratio is 2:1, analogous to that of water, and is represented by the empirical formula (where ''m'' and ''n'' ma ...

and

organic Organic may refer to: * Organic, of or relating to an organism, a living entity * Organic, of or relating to an anatomical organ Chemistry * Organic matter, matter that has come from a once-living organism, is capable of decay or is the product ...

small molecules. Alongside the lab of Benoit Roux, the MacKerell lab has led the development of the

-based

Drude In German folklore, a drude (, , pl. ''Druden'') is a kind of malevolent nocturnal spirit (an alp, kobold or hag) associated with nightmares, prevalent especially in Southern Germany. Druden were said to participate in the Wild Hunt and we ...

polarizable force field, which aims to address a key limitation of additive force fields, namely that each atom gets a single, fixed partial charge regardless of local environment. The group has developed or contributed to the development of online tools to make academic research more straightforward and accessible. In 2008, he was named the inaugural Grollman-Glick Professor of Pharmaceutical Science at UMB. In 2022, the

awarded MacKerell the Award for Computers in Chemical and Pharmaceutical Research. MacKerell serves as an editor of the

Journal of Computational Chemistry The ''Journal of Computational Chemistry'' is a peer-reviewed scientific journal published since 1980 by John Wiley & Sons. It covers research, contemporary developments in theory and methodology, and applications in all areas of computational chem ...

PLOS Computational Biology ''PLOS Computational Biology'' is a monthly peer-reviewed open access scientific journal covering computational biology. It was established in 2005 by the Public Library of Science in association with the International Society for Computational B ...

, and Proteins: Structure, Function, & Bioinformatics.

Awards and honors

*Maryland Chemist of the Year 2006: Maryland Chapter of the

*Researcher of the Year,

, 2012 *The 16th Annual Goodman Lecture,

Oregon Health & Science University Oregon Health & Science University (OHSU) is a public university, public research university, research university focusing primarily on health sciences with a main campus, including two hospitals, in Portland, Oregon. The institution was founded ...

, 2013 *International Society of Quantum Biology and Pharmacology (ISQBP) Computational Biology Award, 2020 *

Award for Computers in Chemical and Pharmaceutical Research, 2022

References

External links

*
MacKerell Group websiteYouTube video recording of talk entitled "Introduction SILCS and its Application in Drug Design and Development
{{DEFAULTSORT:MacKerell Jr., Alexander D. Year of birth missing (living people) 1950s births American biophysicists Rowan College of South Jersey alumni Rutgers University alumni University of Maryland, Baltimore faculty Living people University of Hawaiʻi at Mānoa alumni