Abhishek Kognole

Researcher 👨‍🔬 Engineer 👨‍🏭 Explorer 🚙

[SilcsBio @silcsbio]

ACS Spring 2025 is just two weeks away! The SilcsBio team will be in San Diego!

We’ll be at the ✅ Expo with a booth, plus we have a✅ talk and a ✅ poster session lined up. Stay tuned for details on our schedule.

If you’re attending, let’s connect! 👥 #CompChem #ACSSpring2025

[CHARMM-GUI @CharmmGui]

CHARMM-GUI now supports covalent ligand modeling:

[Alex MacKerell @alex_mackerell]

Nice review! The SILCS approach has been extended to model small molecule permeability; it is very fast, yields absolute FE profiles (not PMFs) and accurate permeabilities in conjunction with AI. See https://t.co/CwCM5HOOzM and https://t.co/7lYMmYJhj7

[SilcsBio @silcsbio]

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

https://t.co/QGkPBt3IJ8

[SilcsBio @silcsbio]

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

https://t.co/gm0mE19Z9t

[Abhishek Kognole @aakognole]

😇 Lifesaver code in #compchem

[Justin Lemkul @JustinLemkulVT]

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.

https://t.co/IeozgzbF6D

[Abhishek Kognole @aakognole]

Protein Charge Prediction - Another application of SILCS approach, a multifaceted technology in computer-aided drug design. Nice work @AsukaOrr @alex_mackerell #CompChem #Biologics #SILCS @silcsbio https://t.co/b3jWPVptVX

[Abhishek Kognole @aakognole]

Come see us @silcsbio at booth 418 at ACS Spring 2023 Expo! Stop by my poster on SILCS-RNA tonight. #ACSSpring2023 #COMP #compchem #drugdesing

[Abhishek Kognole @aakognole]

Really happy to see prompt action by @BaltimoreDPW on cleaning a dirty alley next to my new house. BALTIMORE CITY 311 app is very easy helpful. #Baltimore

[Abhishek Kognole @aakognole]

Thanks for sharing! #compchem
https://t.co/zwE35X3oPK

[PharmSci_Maryland @PharmSci_UMB]

Kognole, Hazel and MacKerell extend the #SILCS technology to RNA showing the potential utility of the method for identifying novel ligand binding sites and facilitating the optimization of drug-like molecules. doi: 10.1021/acs.jctc.2c00381 @umsop @alex_mackerell

[Abhishek Kognole @aakognole]

Now you can start simulating N- and O-Linked glycopeptides and glycoproteins with #Drude FF. Check out our recent paper in @JPhysChem B. #compchem #glycotime #CHARMM #moleculardynamics @alex_mackerell https://t.co/Hd9KyFbgFl

[Abhishek Kognole @aakognole]

And I just found out that this good news comes on World RNA Day - August 1st! #ThereIsADayForThat 😇The codon AUG is the most common START codon, the first codon in the transcribed mRNA that undergoes translation. #WorldRNADay #RNAday #RNA

[Abhishek Kognole @aakognole]

Really excited to share our work on development of SILCS-RNA, a structure-based drug design platform for targeting RNAs with small molecules, now published in ACS JCTC. https://t.co/zwE35X2R0c
#RNA #SmallMolecules #DrugDiscovery #DrugDesign #SBDD #CADD #CompChem

[Abhishek Kognole @aakognole]

Really excited to share our work on development of SILCS-RNA, a structure-based drug design platform for targeting RNAs with small molecules, now published in ACS JCTC. https://t.co/zwE35X2R0c
#RNA #SmallMolecules #DrugDiscovery #DrugDesign #SBDD #CADD #CompChem

[Abhishek Kognole @aakognole]

Congratulations to Dr. @PayalChatterj14 on a successful defense! And cheers to the great a mentor @alex_mackerell! #MackerellLab #UMB #PhDone

[Abhishek Kognole @aakognole]

Happy to join the team @earlycharm! https://t.co/InsbutkCR6

[Abhishek Kognole @aakognole]

#compchem

[Anmol Kumar @anmol_aaryan]

We are delighted to share our work on automated prediction of electrostatic parameters using neural network model in the context of #Drude #Polarizable #ForceField. This work forms the backbone of generalizing Drude FF to novel drug like molecules. #DGenFF https://t.co/nzEEqN73aS

[Abhishek Kognole @aakognole]

Thinking that using a polarizable forcefield could help solve your problem but don't know how to use it... Checkout @CharmmGui Drude Prepper with more info in our recently published paper in JCC. @WileyCTChem #compchem
https://t.co/clEk5erHjc

[Abhishek Kognole @aakognole]

Glad to be a part of this amazing tool... Long live CHARMM-GUI! #compchem #charmmgui #HeyDrude

[CHARMM-GUI @CharmmGui]

CHARMM-GUI Drude Prepper for molecular dynamics simulation using the classical Drude polarizable force field (with @aakognole @alex_mackerell):
https://t.co/akKE6pRwNO

[NYT Science @NYTScience]

This simulation provides an unprecedented glimpse at how the coronavirus survives in the open air as it spreads to a new host https://t.co/VwXluYBM5J

[University of Maryland School of Pharmacy @umsop]

Congrats to @alex_mackerell on winning the @AmerChemSociety Award for Computers in Chemical and Pharmaceutical Research! https://t.co/4GYyzjjEq3