Yunhui Ge

Postdoc in @davidmobley Lab at @UCIrvine & alumni of @voelzlab.

[David Mobley @davidlmobley]

We're working on ways of handling slow rearrangement of waters in relative binding calculations, and we have a new approach out for dealing with slow water rearrangements using nonequilibrium switching: https://t.co/71D3exhTQQ

[Robert Raddi @RMRaddi]

Check it out!
Model Selection Using Replica Averaging with Bayesian Inference of Conformational Populations
https://t.co/jSIkoyRppZ

[Zoe Cournia @zoecournia]

Please RT!
I have 2 postdoctoral positions in my lab @BRFAA_IIBEAA to work on MD sims for protein allostery, cryptic pocket identification, CADD/FEP. Knowledge in coarse-grained MD is a plus.
More info: https://t.co/N4nEbXAK2h.

Send me an email with your CV if interested!

[The Journal of Physical Chemistry @JPhysChem]

Ge et al. studied the performance of SiteMap and Site Finder for providing information of potential cryptic pockets to guide further advanced calculations and foundthat they can efficiently map potential regions harboring cryptic pockets. @yunhuige
https://t.co/HYLJUrHL4A

[Robert Raddi @RMRaddi]

Checkout our preprint: Model selection using replica averaging with Bayesian inference of conformational populations https://t.co/8LulklOQao

Keywords: Bayesian inference | maximum entropy | force fields | model selection | chignolin |
@voelzlab @yunhuige

[Yunhui Ge @yunhuige]

@RMRaddi @voelzlab Glad to see this paper is finally out!

[JCIM & JCTC Journals @JCIM_JCTC]

BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations #cheminformatics
https://t.co/TsU7t4UHiB
@RMRaddi @yunhuige @voelzlab
Vol63 Issue8 #JCIM #compchem

[Yunhui Ge @yunhuige]

@XuhuiHuangChem Congratulations! Looking forward to meeting in person!

[Yunhui Ge @yunhuige]

@zoecournia @BiophysicalSoc Looking forward to meeting in-person!

[Chemistry Europe @ChemEurope]

Pick of the Week, published #OpenAccess by K. Meier (@BayerAgro), @davidlmobley (@UCIrvine) and teams in @ChemMedChem:

"Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking Methods"
https://t.co/aIFUVykGAY

[ChemMedChem @ChemMedChem]

Prioritizing Small Sets of Molecules for Synthesis through in-silico Tools: A Comparison of Common Ranking Methods (Meier) @yunhuige @Joe_P_B @ClaraDChrist @davidlmobley #openaccess https://t.co/1d0eP1bkml

[David Mobley @davidlmobley]

We’re trying to come up with efficient ways to compute the contribution of water to binding free energies, so we can better handle slow water motions in relative free energy calculations. Check out our preprint on the topic. https://t.co/8XvkQvbXvR #CompChem

[Yunhui Ge @yunhuige]

@drGregBowman Is this the Giant supermarket close to the Wynnewood train station?

[David Mobley @davidlmobley]

I’m looking for postdocs and/or software folks as we have some new funded collaborations with industry, and folks transitioning out to career positions. Job info here: https://t.co/uawzwYGRQc

To apply, fill linked Google Form and e-mail me letting me know you’ve done so. RT!

[David Mobley @davidlmobley]

We have a new preprint out, giving our overview of the SAMPL8 host-guest binding challenge. https://t.co/NFSyI18B5u #compchem #SAMPL @samplchallenges

[Yunhui Ge @yunhuige]

@dcwych It sounds like I owe you a lot of coffee, my man😂

[Yunhui Ge @yunhuige]

Happy to see this paper is out on @ChemicalScience! I've learned a lot in this project!

[TheFischerLab @TheFischerLab]

This should be interesting for anyone using structural data for ligand discovery. Great collaboration between @TheFischerLab and @davidlmobley on the utility of structural models in computation. https://t.co/qPXDvPbjvi

[JCIM & JCTC Journals @JCIM_JCTC]

Metal #Cation-Binding Mechanisms of Q-Proline #Peptoid Macrocycles in Solution
https://t.co/uTcFkH2YBT
@yunhuige @voelzlab
#current_issue #compchem

[David Mobley @davidlmobley]

New lab preprint, on enhanced sampling methods for water rearrangements: https://t.co/iFDLQvzjlW

Also connects with work Jonathan Essex just spoke on at #alchemy2021 (though his will be described in a separate paper).

#compchem

[bioRxiv @biorxivpreprint]

Enhancing Sampling of Water Rearrangements on Ligand Binding: A Comparison of Techniques https://t.co/jbxai4hoZ7 #bioRxiv