Alexander MacKerell
NationalityAmerican
TitleGrollman-Glick Professor of Pharmaceutical Sciences
Academic background
Alma materRowan College of South Jersey
University of Hawai'i at Mānoa
Rutgers University
Doctoral advisorRegina Pietruszko
Other advisorsRudolph Rigler
Martin Karplus
Academic work
DisciplineBiochemistry
Biophysics
InstitutionsUniversity of Maryland, Baltimore
Websitehttps://mackerell.umaryland.edu

Alexander D. MacKerell, Jr. is an American biophysicist who is the Grollman-Glick Professor of Pharmaceutical Sciences at the University of Maryland, Baltimore (UMB) and the Director of the Computer-Aided Drug Design (CADD) Center at UMB. He is also the Co-Founder and Chief Scientific Officer of the drug design tech company SilcsBio.[1] In 2022, MacKerell was awarded the prestigious American Chemical Society Award for Computers in Chemical and Pharmaceutical Research.[2]

Education and early career

Alexander D. MacKerell, Jr. began his post-secondary education at Rowan College of South Jersey, then Gloucester County College. He obtained an associate degree in biology in 1979, then a bachelor's degree in chemistry from the University of Hawai'i at Mānoa in 1981. MacKerell returned to New Jersey and enrolled at Rutgers University to work on a PhD under biochemist Regina Pietruszko, which he completed in 1985. MacKerell held a postdoctoral fellowship at the Karolinska Institute under Rudolf Rigler for two years before moving back to the US where he worked on the development of the CHARMM protein force field under Martin Karplus at Harvard University.[3] MacKerell held a one-year appointment as a Visiting assistant professor at Swarthmore College in 1992-93, before accepting a position at University of Maryland, Baltimore in the Department of Pharmaceutical Sciences.[4]

Research

MacKerell's research contributions have been primarily in the field of computational biophysics, using modeling and simulation techniques such as Molecular dynamics or Monte Carlo to study the structure, function, and dynamics of biological macromolecules such as proteins, nucleic acids and lipids. MacKerell has been a leading developer of the widely-used CHARMM all-atom additive force field, particularly on parameterization, expanding it from primarily proteins in water in the early 1990s to include lipids,[5] nucleic acids,[6] carbohydrates[7] and organic small molecules.[8] Alongside the lab of Benoit Roux, the MacKerell lab has led the development of the CHARMM-based Drude polarizeable force field,[9] 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. These include CGenFF,[10][11] FFParam[12] and DGenFF[13] for automated generation of force field parameters for novel small molecules (such as drug-like molecules), and the CHARMM-GUI webserver[14] used to generate inputs for various simulations. Besides force field development, the MacKerell group has also contributed to computational drug design in the development of the Grand-canonical Monte Carlo/Molecular dynamics sampling method[15] upon which the Site-Identification by Ligand Competitive Saturation (SILCS)[16] technology is based. In 2008, he was named the inaugural Grollman-Glick Professor of Pharmaceutical Science at UMB.[17][18] In 2022, the American Chemical Society awarded MacKerell the Award for Computers in Chemical and Pharmaceutical Research.[19]

MacKerell serves as an editor of the Journal of Computational Chemistry[20] PLOS Computational Biology,[21] and Proteins: Structure, Function, & Bioinformatics.[22]

Awards and honors

References

  1. ↑ fa-admin (2022-12-14). "Alex MacKerell, PhD, SilcsBio Co-founder & CSO, Co-Leads Study on Use of SILCS Technology to Improve Lung Disease Treatments - SilcsBio | Computer-Aided Drug Design". SilcsBio. Retrieved 2023-12-03.
  2. ↑ "2022 Recipients". ACS. Retrieved Dec 2, 2023.
  3. ↑ MacKerell, A. D.; Bashford, D.; Bellott, M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-Mccarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiórkiewicz-Kuczera, J.; Yin, D.; Karplus, M. (1998). "All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins". The Journal of Physical Chemistry B. 102 (18): 3586–3616. doi:10.1021/jp973084f. PMID 24889800.
  4. ↑ "Alex MacKerell". faculty.rx.umaryland.edu. Retrieved 2024-01-04.
  5. ↑ Klauda, Jeffery B.; Venable, Richard M.; Freites, J. Alfredo; O’Connor, Joseph W.; Tobias, Douglas J.; Mondragon-Ramirez, Carlos; Vorobyov, Igor; MacKerell, Alexander D.; Pastor, Richard W. (2010-06-17). "Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types". The Journal of Physical Chemistry B. 114 (23): 7830–7843. doi:10.1021/jp101759q. ISSN 1520-6106. PMC 2922408. PMID 20496934.
  6. ↑ MacKerell, Alexander D.; Banavali, Nilesh; Foloppe, Nicolas (2000). "Development and current status of the CHARMM force field for nucleic acids". Biopolymers. 56 (4): 257–265. doi:10.1002/1097-0282(2000)56:4<257::AID-BIP10029>3.0.CO;2-W. ISSN 0006-3525. PMID 11754339. S2CID 19502363.
  7. ↑ Guvench, Olgun; Mallajosyula, Sairam S.; Raman, E. Prabhu; Hatcher, Elizabeth; Vanommeslaeghe, Kenno; Foster, Theresa J.; Jamison, Francis W.; MacKerell, Alexander D. (2011-10-11). "CHARMM Additive All-Atom Force Field for Carbohydrate Derivatives and Its Utility in Polysaccharide and Carbohydrate–Protein Modeling". Journal of Chemical Theory and Computation. 7 (10): 3162–3180. doi:10.1021/ct200328p. ISSN 1549-9618. PMC 3224046. PMID 22125473.
  8. ↑ Vanommeslaeghe, K.; Hatcher, E.; Acharya, C.; Kundu, S.; Zhong, S.; Shim, J.; Darian, E.; Guvench, O.; Lopes, P.; Vorobyov, I.; Mackerell, A. D. (March 2010). "CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields". Journal of Computational Chemistry. 31 (4): 671–690. doi:10.1002/jcc.21367. ISSN 0192-8651. PMC 2888302. PMID 19575467.
  9. ↑ "A simple polarizable model of water based on classical Drude oscillators". pubs.aip.org. Retrieved 2023-12-03.
  10. ↑ Vanommeslaeghe, K.; MacKerell, A. D. (2012-12-21). "Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing". Journal of Chemical Information and Modeling. 52 (12): 3144–3154. doi:10.1021/ci300363c. ISSN 1549-9596. PMC 3528824. PMID 23146088.
  11. ↑ Vanommeslaeghe, K.; Raman, E. Prabhu; MacKerell, A. D. (2012-12-21). "Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges". Journal of Chemical Information and Modeling. 52 (12): 3155–3168. doi:10.1021/ci3003649. ISSN 1549-9596. PMC 3528813. PMID 23145473.
  12. ↑ Kumar, Anmol; Yoluk, Ozge; MacKerell, Alexander D. (2020-04-05). "FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules". Journal of Computational Chemistry. 41 (9): 958–970. doi:10.1002/jcc.26138. ISSN 0192-8651. PMC 7323454. PMID 31886576.
  13. ↑ Kumar, Anmol; Pandey, Poonam; Chatterjee, Payal; MacKerell, Alexander D. (2022-03-08). "Deep Neural Network Model to Predict the Electrostatic Parameters in the Polarizable Classical Drude Oscillator Force Field". Journal of Chemical Theory and Computation. 18 (3): 1711–1725. doi:10.1021/acs.jctc.1c01166. ISSN 1549-9618. PMC 8904317. PMID 35148088.
  14. ↑ Jo, Sunhwan; Cheng, Xi; Lee, Jumin; Kim, Seonghoon; Park, Sang‐Jun; Patel, Dhilon S.; Beaven, Andrew H.; Lee, Kyu Il; Rui, Huan; Park, Soohyung; Lee, Hui Sun; Roux, Benoît; MacKerell, Alexander D.; Klauda, Jeffrey B.; Qi, Yifei (2017-06-05). "CHARMM‐GUI 10 years for biomolecular modeling and simulation". Journal of Computational Chemistry. 38 (15): 1114–1124. doi:10.1002/jcc.24660. ISSN 0192-8651. PMC 5403596. PMID 27862047.
  15. ↑ Guvench, Olgun; Jr, Alexander D. MacKerell (2009-07-10). "Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation". PLOS Computational Biology. 5 (7): e1000435. doi:10.1371/journal.pcbi.1000435. ISSN 1553-7358. PMC 2700966. PMID 19593374.
  16. ↑ "SilcsBio - SilcsBio | Computer-Aided Drug Design". SilcsBio. 2021-05-18. Retrieved 2023-12-03.
  17. ↑ "News Center » First Grollman-Glick Professor Named". Retrieved 2023-12-03.
  18. ↑ "Endowed Chairs". www.pharmacy.umaryland.edu. Retrieved 2023-12-03.
  19. 1 2 "2022 Recipients". ACS. Retrieved Dec 2, 2023.
  20. ↑ "Editorial board". Journal of Computational Chemistry. Retrieved Dec 3, 2023.
  21. ↑ "PLOS Computational Biology". journals.plos.org. Retrieved 2023-12-03.
  22. ↑ "Editorial board". Proteins: Structure, Function, & Bioinformatics.
  23. ↑ "News Center » MacKerell selected "2006 Maryland Chemist of the Year"". Retrieved 2023-12-03.
  24. ↑ "News Center » 2012 Researcher of the Year". Retrieved 2023-12-03.
  25. ↑ "The Goodman Lecture". Oregon Health and Safety University. Retrieved Dec 2, 2023.
  26. ↑ "AWARDS". ISQBP. Retrieved Dec 2, 2023.


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