Yes, it's been a great resource.
Sad end of #compchem era… After 30+ years of service, CCL - computational chemistry list will be closing… 😢View quoted post on X
Alex MacKerell
@alex_mackerell
Grollman-Glick Professor of Pharmaceutical Sciences
Director, CADD Center
School of Pharmacy
University of Maryland, Baltimore
Co-founder and CSO, SilcsBio LLC
Director, CADD Center
School of Pharmacy
University of Maryland, Baltimore
Co-founder and CSO, SilcsBio LLC
185 Following 2.4K Followers 1.1K Posts
Latest posts 5
Beyond on overview of physics and ML-based methods applied to antibody-drug conjugates (ADCs) the paper presents calculations showing how MD simulations and the SILCS technology may be used to facilitate ADC development using utilities available from @silcsbio
A new Perspective by Anastasia Croitoru, Asuka Orr, and @alex_mackerell discusses how computational methods can be used to facilitate the early-stage development and optimization of antibody-drug conjugatesView quoted post on X
nature.com/articles/s4158…
Congrats Ryan!
🚨 UMSOP’s Ryan Pearson, PhD, has been awarded a $3.4M NIH grant to develop a first-in-class, drug-free nanoparticle immunotherapy for sepsis. This innovative approach could transform treatment strategies.
🔗 bit.ly/NanoparticleGr…
#umarylandpharmacy #NanomedicineView quoted post on X
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
📢 Check the new Volume 65 Issue 6 of #JCIM pubs.acs.org/toc/jcisd8/65/6View quoted post on X
For all the CGenFF fans out there, we've undertaken a significant expansion of the training set and extended the coverage to 4-membered rings.
pubs.acs.org/doi/10.1021/ac…
pubs.acs.org/doi/10.1021/ac…
pubs.acs.org Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training... Abstract. Small molecule empirical force fields (FFs), including the CHARMM General Force Field (CGenFF), are designed to have wide coverage of organic mol