Alex MacKerell
- 83 Followers
- 7 Following
- 10 Posts
Ph.D. in Biochemistry, Rutgers University, postdoctoral fellowships in Medical Biophysics, Karolinska Intitutet, Stockholm and in Chemistry, Harvard University. Currently Grollman-Glick Professor of Pharmaceutical Sciences, School of Pharmacy, University of Maryland Baltimore, Director of the Computer-Aided Drug Design Center. A, co-founder and CSO of SilcsBio LLC.
Shashank PantOur collaborative work on ABCA7 is now online in EMBOJ https://lnkd.in/gwEh5QHY Owning to their role in in membrane homeostasis and lipoprotein generation, ABCA are of tremendous biomedical relevance. Here we combined cryoEM, microsecond long CGMD and functional assays to provide atomic details on the functions of ABCA7. Our CGMD simulations shows lipid partitioning into the ABCA7 and local membrane perturbations that underlie ABCA7 function. #cryoem #drugdevelopment #membranes #lipids #research
Marta FilizolaMy first education paper : ‘Implementation of an Online Reporting System to Identify Unprofessional Behaviors and Mistreatment Directed at Trainees at an Academic Medical Center’ | Medical Education and Training | JAMA Network Open | JAMA Network
https://jamanetwork.com/journals/jamanetworkopen/fullarticle/2799125
Just out from a collaboration with the Desphande lab: nice example of the utility of the SILCS technology in identifying a novel allosteric binding site on a GPCR as well as modulators targeting the site. 10.1073/pnas.2214024119
@silcsbio
@silcsbio
Sarah Garfinkel
HUGE NEWS for the opioid aficionados: NEW STRUCTURES of mu-opioid receptor-Gi complex bound to
8EF5: Fentanyl
8EF6: Morphine
8EFB: Oliceridine
8EFL: SR17018
8EFO: PZM21
8EFQ: DAMGO
"Molecular recognition of morphine and fentanyl by the human mu-opioid receptor"
Xu lab. Cell.
Here's an old classic I came across today while doing some house cleaning. Many of the LJ parameters for the CHARMM additive FF were optimized using BOSS. Thank you
@JorgensenWL
@JorgensenWL
#introductions
I am the Grollman-Glick Professor of Pharmaceutical Sciences in the University of Maryland Baltimore (UMB) School of Pharmacy and Director of UMB Computer-Aid\
ed Drug Design Center. I am also Co-founder and CSO of SilcsBio LLC. Our research involves the development of empirical force fields and implementation of imp\
roved methods to facilitate computational studies of range of chemical, biological and pharmaceutical systems.
I am the Grollman-Glick Professor of Pharmaceutical Sciences in the University of Maryland Baltimore (UMB) School of Pharmacy and Director of UMB Computer-Aid\
ed Drug Design Center. I am also Co-founder and CSO of SilcsBio LLC. Our research involves the development of empirical force fields and implementation of imp\
roved methods to facilitate computational studies of range of chemical, biological and pharmaceutical systems.