Alex MacKerell
@alexmackerell.bsky.social
Computational chemistry and biophysics. Empirical force fields, CADD, RNA, carbohydrates, and methods developments including SILCS (site identification by ligand competitive saturation, See SilcsBio LLC) and enhanced-sampling GCMC. And I surf....
Take a look. The perspective includes examples of how MD simulations and the SILCS technology can be used to facilitate antibody-drug conjugate (ADC) development including regions of the mAb that have potential interactions with the drug warhead.
June 29, 2025 at 7:46 PM
Take a look. The perspective includes examples of how MD simulations and the SILCS technology can be used to facilitate antibody-drug conjugate (ADC) development including regions of the mAb that have potential interactions with the drug warhead.
Nice to get a JCIM cover! Check out the SILCS-based method for dissociation pathway identification, 10.1021/acs.jcim.4c01814, and the SILCS-Kinetics physics/ML method for rapid estimation (really fast...) of small molecule koff values was just accepted in JCTC.
@silcsbio
@silcsbio
April 15, 2025 at 8:25 PM
Nice to get a JCIM cover! Check out the SILCS-based method for dissociation pathway identification, 10.1021/acs.jcim.4c01814, and the SILCS-Kinetics physics/ML method for rapid estimation (really fast...) of small molecule koff values was just accepted in JCTC.
@silcsbio
@silcsbio
SILCS-Water allows for inclusion of explicit waters during ligand docking offering improved binding affinities and poses for select systems in a computationally efficient approach. SilcsBio is hosting seminar on January 7, 2025. Please join us!
events.teams.microsoft.com/event/713bec...
events.teams.microsoft.com/event/713bec...
December 30, 2024 at 3:25 PM
SILCS-Water allows for inclusion of explicit waters during ligand docking offering improved binding affinities and poses for select systems in a computationally efficient approach. SilcsBio is hosting seminar on January 7, 2025. Please join us!
events.teams.microsoft.com/event/713bec...
events.teams.microsoft.com/event/713bec...
Hey, haven't posted for a while but trying to transition over from the "ex"... We've recently published a few papers on the polarizable Drude FF as follows.
doi.org/10.1063/5.02...
doi.org/10.1021/acs....
doi.org/10.1021/acs....
doi.org/10.1021/acs....
doi.org/10.1063/5.02...
doi.org/10.1021/acs....
doi.org/10.1021/acs....
doi.org/10.1021/acs....
December 14, 2024 at 9:08 PM
Hey, haven't posted for a while but trying to transition over from the "ex"... We've recently published a few papers on the polarizable Drude FF as follows.
doi.org/10.1063/5.02...
doi.org/10.1021/acs....
doi.org/10.1021/acs....
doi.org/10.1021/acs....
doi.org/10.1063/5.02...
doi.org/10.1021/acs....
doi.org/10.1021/acs....
doi.org/10.1021/acs....