Top Tweets for #QUBEKit
You can now find our #openaccess article on "Exploration and validation of force field design protocols through QM-to-MM mapping" with #QUBEKit in the @PCCP hot articles collection 🔥
Well done Chris Ringrose & @joshhorton93!
HOT and free to access now: 2022 PCCP HOT Articles Read them here: https://t.co/es4EWjfxuK
Spent a very useful day at @cressetgroup with @joshhorton93 talking about #QUBEKit, @openforcefield BespokeFit, and all things force field related! Great to see uptake of @openforcefield and related methods in industry.
It's a great pleasure to welcome @bieniekmat (bottom left) to @ChemistryNCL as a @ncl_rse in #compchem as part of our #UKRIFLF-funded research! Mat will be working on our #QUBEKit software, free energy calculations for #CADD, and #ML for force field design. @SciencesNCL
Our latest paper summarising the work by @maal_badri & @p_s_m_i_t_h is out! We present a bespoke forcefield for graphene oxide used in drug delivery by @aljamal_khuloud, which shows an improved description of interfacial water & ion adsorption. Link -> https://t.co/HL3jmeTpxN
#ScienceJobs:
Postdoctoral position in Computational Chemistry with @ColeGroupNCL
Newcastle University, UK
https://t.co/Jja3RdmVCA
#compchem #ukchemjobs #QUBEKit
Please RT: We are hiring! If you're excited about:
✔️force field design
✔️#compchem
✔️code development
apply for our 3-year #UKRIFLF funded postdoc position @ChemistryNCL @UniofNewcastle! Deadline: 9th Aug. https://t.co/ugFbL6NKzh #chemjobs #ukchemjobs @UKRI_News #QUBEKit
Protein-ligand binding free energy calculations using our quantum mechanical bespoke force field are on @ChemRxiv! #compchem #qubekit @joshhorton93 @ChemistryNCL
Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field by Joshua Horton, Alice Allen & Daniel Cole
https://t.co/twRgCoAw7G
Following @joshhorton93 and Chris' #QUBEKit demo at the @SAgE_PGRDP conference "making connections", here's a report and @ProjectJupyter notebook describing the simulation setup: https://t.co/Sj4gSO9Mnh
@ChemistryNCL @SciencesNCL
Some early losses for #QUBEKit but hopefully we'll make a comeback (I'm blaming too short MD equilibration times)! @MikeJWaring
Participants draw an organic molecule, #QUBEKit parameterises it and predicts its liquid density. If we get it wrong, you win a cake!
Chris and @joshhorton93 presenting #QUBEKit and computer-aided drug design at the @SAgE_PGRDP conference... @ChemistryNCL @SciencesNCL
@joshhorton93 and Chris Ringrose's preparations are well underway for Friday's live #QUBEKit software demo at the @SAgE_PGRDP Conference - "Making Connections". Come along for your chance to win some cake! @ChemistryNCL https://t.co/bu7XDvIayy
Here's Chris Ringrose presenting his poster today on #QUBEKit - software for MM force field derivation - at the @SciencesNCL postgraduate student conference. Go ask him questions! @ChemistryNCL
#QUBEKit: Automating the Derivation of Force Field Parameters from #Quantum Mechanics
https://t.co/WwOP1GI3zP
@joshhorton93 @LeelaDodda @ColeGroupNCL
#Current_issue #Computational_chemistry
Check out @MolSSI_NSF's new open, community-wide quantum chemistry archive. We're excited to be part of the #QCArchive community and looking forward to doing a lot of forcefield construction together! https://t.co/VnJGXcyn2s
#QUBEKit #compchem @ChemistryNCL
It may be April 1st, but this exciting announcement isn't a trick: we are proud to announce the launch of the Quantum Chemistry (QC) Archive open-beta! https://t.co/IuUtmDpqlF
Need MM force field parameters? Derive bond, angle, dihedral, charge, LJ, off-site parameters all in one place with #QUBEKit by @joshhorton93 and @ColeGroupNCL. Funded by @EPSRC. @JCIM_ACS #ASAP @ChemistryNCL @SciencesNCL https://t.co/YDk3nbfvDZ
#QUBEKit: Automating the Derivation of Force Field Parameters from #Quantum Mechanics
https://t.co/WwOP1GI3zP
@joshhorton93 @LeelaDodda
#ASAP
#QUBEKit: Automating the Derivation of Force Field Parameters from #Quantum Mechanics
https://t.co/WwOP1GI3zP
@joshhorton93 @LeelaDodda
#ASAP
Delighted that our work with @JorgensenWL lab will appear in the @MedChemComm "New Talent" collection: "Computation of protein–ligand binding free energies using quantum mechanical bespoke force fields". #compchem @epsrc @ChemistryNCL #QUBEKit https://t.co/tbVPTROVYT
We were enjoying the #rscposter #rscphys tweets so much, we had to put in a late entry! Ask @joshhorton93 if you want to know more about deriving force field parameters from quantum mechanics #QUBEKit @LeelaDodda https://t.co/YDk3nbfvDZ
My entry for the @RoySocChem twitter poster conference, QUBEKit: deriving bespoke force field parameters from quantum mechanics. https://t.co/XWNAuMs3BL @ColeGroupNCL #rscposter #rscphys
"QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics" now published @JCIM_ACS. Great job by @joshhorton93, Alice Allen and @LeelaDodda! @ChemRxiv @EPSRC @SciencesNCL @NCL_MedChem #QUBEKit https://t.co/YDk3nbfvDZ
Last Seen Hashtags on Sotwe
Most Popular Users
Elon Musk 
@elonmusk
241M followers
Barack Obama
@barackobama
119.2M followers
Cristiano Ronaldo
@cristiano
112.2M followers
Donald J. Trump
@realdonaldtrump
111.8M followers
Narendra Modi
@narendramodi
107.1M followers
Rihanna
@rihanna
98.1M followers
NASA
@nasa
92.2M followers
Justin Bieber
@justinbieber
91.3M followers
KATY PERRY
@katyperry
88.6M followers
Taylor Swift
@taylorswift13
82.5M followers
Lady Gaga
@ladygaga
74M followers
Virat Kohli
@imvkohli
71.3M followers
Kim Kardashian
@kimkardashian
70.2M followers
YouTube
@youtube
68.7M followers
Bill Gates
@billgates
64.4M followers
Neymar Jr
@neymarjr
64.2M followers
The Ellen Show
@theellenshow
62.4M followers
CNN
@cnn
61.8M followers
Selena Gomez
@selenagomez
61.6M followers
X
@x
60.8M followers