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