Phillip Hudson, Ph.D.

Dearest legion of fewer than 100 followers. I'll be presenting my dissertation defense entitled "Breakthroughs in Obtaining QM/MM Free Energies" on Wednesday, April 15th at 9 am. youtu.be/pxJaL3dWEiE #Compchem #virtualdefense

So I've seen a lot of work on pH-dependent binding free energy, but I can't find anything on pH-dependent solvation free energy. I must be missing something - right? #compchem?

I'm working with a new Institute for Neurotherapeutics at @UCIrvine and we're looking for a project scientist to lead the computational/molecular modeling side of things, with input from me/my group. Please apply/pass on! #compchem recruit.ap.uci.edu/JPF07576

Ever wondered if the details of molecular dynamics equilibration matter much? We ran across one system where equilibration protocol reliably makes the difference between ligand unbinding and stability. This changes what we’ll do in the group. chemrxiv.org/engage/chemrxi… #CompChem

@Phil_Knutson @Chemjobber Buckminsterfullerene - Bucky for short 😄

Sooo #chemtwitter, help us come up with a chemistry name for our new puppy? A friend had puppies and we’re picking up this girl on Saturday!!! 😍🐶

Come work with us! I'm looking for a postdoc to study the theory of how biomolecule condensates facilitate biological functions. Please retweet! #TheoBiophysicsPosition careers.pageuppeople.com/742/cw/en-us/j…

I often ponder what the solution to the schrödinger equation would look like under a plum pudding assumption 🤔🤔🤔#AcademicChatter

@szetoinsitu @CompChemBioBot @argonne @umnmsi These are all amazing suggestions! I'll get back to her and ask about potentially contacting other state institutions!

@psh5017 @CompChemBioBot @argonne @umnmsi I suspect a lot of the state unis have similar clauses in their state unis

Ok, y'all - I have a grad student that I used to work with asking me about supercomputing resources that they can potentially apply for to run MD. So far, the only things I can think of are XSEDE and OSG, and there has to be more than that, right? #compchem #ScienceTwitter

@szetoinsitu @CompChemBioBot There is a small dedicated research cluster shared amongst the whole university. When I started there it was sufficient, but as time went on it became apparent that the computational demand would outpace available resources quickly.

@psh5017 @CompChemBioBot Also, how's HPC situation at institution of said grad student?

@davidlmobley I still feel like not titling it "dummies for dummies" is a missed opportunity.

Yutong Zhao just mentioned this Fleck, Wieder and Boresch paper in his talk; it just came out and sounds important, looks at complexities dealing with dummy atoms in relative free energy calculations. pubs.acs.org/doi/10.1021/ac… #compchem #alchemy2021

pip install motivation

#compchem #openacces Interested by polarizable embedings & QM/MM? Read our new paper, just ASAP in Accounts of Chemical Research @ACS4Authors : Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity. Great work by @loco_daniele pubs.acs.org/doi/10.1021/ac…

Never been this excited to get stabbed (again). #2ndjab #TeamPfizer #PfizerPhil

Regardless of the cruelty of a challenge so blind, Merry #SAMPL to all, and to all a good bind.(3/3)

With one day left, I prepare for the worst. I swear all my submissions are definitely cursed. Imposter syndrome aplenty, I am resigned to my fate. "Here lies Phillip - Slain in his prime, by satan's substrate."(2/3)

Twas the night before #SAMPL, and what do I find? G4 is an awful molecule that refuses to bind. Is my host-guest restraint a tad too tight? Perhaps something with my water that's not quite right. Maybe I need to revisit my binding pose? Is it the force field? God only knows!(1/3)

New lab preprint, with a real world look at what can go wrong in equilibrium and nonequilibrium binding free energy calculations. Issues with water sampling, slow protein motions, etc. chemrxiv.org/articles/prepr… #compchem

@fiona_chembot Literally in tears bc [1] the election is over and we can finally work towards peace [2] how much Kamala slayed her white and gold pantsuit