Alex MacKerell
@alex_mackerell
Followers
2K
Following
1K
Media
17
Statuses
1K
Grollman-Glick Professor of Pharmaceutical Sciences Director, CADD Center School of Pharmacy University of Maryland, Baltimore Co-founder and CSO, SilcsBio LLC
Baltimore, MD, USA
Joined February 2018
RT @silcsbio: Run CGenFF for Just $1 per Molecule (July Only). Industry users can now generate topology and parameters for small molecules….
0
1
0
Yes, it's been a great resource.
Sad end of #compchem era… After 30+ years of service, CCL - computational chemistry list will be closing… 😢
0
0
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 conjugates.
0
3
12
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. 🔗 .#umarylandpharmacy #Nanomedicine
0
1
4
RT @zoecournia: Please RT! .I have 2 postdoctoral positions in my lab @BRFAA_IIBEAA to work on MD sims for protein allostery, cryptic pocke….
0
72
0
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.
2
5
41
RT @mddbEU: 📢 Our article calling for a #FAIR database for #MolecularDynamics simulation data has now been peer-reviewed and published in @….
0
18
0
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.
0
11
61
RT @cojocarulab: The postdoc position in our group is now officially open. Feel welcome to still write to me about it but to be considered….
0
10
0
RT @silcsbio: Reminder to register! SILCS v2025 will be available starting next week. Join us to take an in-depth look.
0
1
0
RT @silcsbio: 🌟 Join Us for the SILCS v2025 Release Webinar! 🌟. Key Highlights being coverd:.- Precise docking w/ water inclusion.- Improve….
0
3
0
Congratulations Roland! Onward.
We're proud to share that @RolandDunbrack, PhD, professor in the Cancer Signaling and Microenvironment Research Program at Fox Chase Cancer Center, has been appointed co-leader of the program alongside its current leader, @ednacukierman, PhD. Read more:
0
0
5
RT @silcsbio: 🎥 Missed the SILCS-WATER webinar? Watch the recording now!. Learn how SILCS-WATER provides exciting possibilities for underst….
0
3
0
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!.
0
7
21
RT @JorgensenWL: @JocelynnPearl @Nature Agreed. In the meantime, if you email authors, they almost always accommodate with a pdf. Problem….
0
2
0
We've recently published a few papers on the polarizable Drude FF including a new water model.
3
11
114
RT @JPhysChem: Exciting new work! The Drude FF with NBFIX & NBTHOLE for Group 1 ions was refined, achieving accurate ion-biomolecule intera….
0
7
0
RT @4HumanUnity: @VivekGRamaswamy Dear Vivek,. Let me get this straight: you’re out here hollering that 70% of federal research grants are….
0
265
0