It was an honor meeting Prof. Joachim Frank, very humble, lucid and definitely inspiring #nobellaureate "2017 Nobel prize in Chemistry". Founder of single particle cryo-electron microscopy. His golden words "Get a life outside the lab if you want to persist and excel in science"

Protein Charge Prediction - Another application of SILCS approach, a multifaceted technology in computer-aided drug design. Nice work Asuka Orr Alex MacKerell #CompChem #Biologics #SILCS SilcsBio doi.org/10.1021/acs.mo…

Our paper of the Drude2023 lipid force field is finally here! It would be a great tool to study membrane permeability and polarization effects involving biomembranes! With Alex MacKerell, Benoit Roux, Jeff Klauda and Rich Pastor. #charmm pubs.acs.org/doi/10.1021/ac…

I just taught the Van Arkel–Ketelaar triangle in a #ChemBond course. Is it common knowledge? Did you study it in college?

Happy to have this one out, a labor of love for many years since my postdoc, transformed through the efforts of András Wacha. I present: charmm2gmx, a totally rebuilt utility for porting the #CHARMM FF into GROMACS format. doi.org/10.1021/acs.jc…

Check out the recent article that highlights a novel covalent drug design workflow employing SILCS. This methodology holds immense potential for optimizing covalent drug interactions and target binding. #compchem #cadd #drugdesign pubs.acs.org/doi/10.1021/ac…

Yesssss!!! We landed.

🚀PSLV-C57/🛰️Aditya-L1 Mission: The launch of Aditya-L1, the first space-based Indian observatory to study the Sun ☀️, is scheduled for 🗓️September 2, 2023, at 🕛11:50 Hrs. IST from Sriharikota. Citizens are invited to witness the launch from the Launch View Gallery at

Look at you...

Tune in to our webinar in partnership with C&EN, discussing the trade-off between speed and accuracy in computer-aided drug design, highlighting the SILCS methodology. #compchem #drugdesign #CADD connect.discoveracs.org/CENWebinar_Sil…

Back to back successful PSLV launch by ISRO, this time headed towards Sun. Aditya- L1 (Aditya=Sun; L1=Lagrange point 1) is a satellite designed for comprehensive study of the Sun.

The “postdoc” is an antiquated concept and should just be replaced with real jobs with real benefits and retirement packages. For God’s sake, the folks have PhDs… they’ve paid their dues.

Design a protein with 310 CoPilot

New year resolution: Learn a new skill

Check out the latest version of FFParam with newly added capabilities for optimizing LJ parameters and performing pure solvent and FEP simulations for parameter validation. Alex MacKerell Anmol Kumar go.acs.org/9pb

One needs to be cautious when using EG/PEGs as crowding agents to mimic cell-like environment.. Our FCS and MD simulation show they are not actually "inert"! They affect ligand binding kinetics to GqDNA in a complicated manner! pubs.acs.org/doi/full/10.10…

PaCS-Q: Python Toolkits for Path Sampling in MD and QM/MM MD Simulation #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue13 #ApplicationNote