Valentin Gradisteanu

Big update from OneAngstrom: SAMSON 2026 R1 is here! This release brings powerful new capabilities: the Path Analyzer, the Strain Explorer, and integration of Meta’s UMA force fields - plus more improvements across the platform. We’re excited to keep pushing SAMSON forward for the molecular modeling community! Learn more: • What’s new in SAMSON 2026 R1: documentation.samson-connect.net/samson-release… • Path Analyzer: samson-connect.net/extensions/ab7… • Strain Explorer: samson-connect.net/extensions/e81… • UMA force fields: samson-connect.net/extensions/c5e… #MolecularDesign #ComputationalChemistry #MolecularModeling #SAMSON #MaterialsScience #DrugDiscovery

@A_Frances_chem ✌️✌️

@PDBXtra Congratulations!!

Simulating enzyme catalysis with electrostatically embedded machine learning potentials - now published in Chemical Science pubs.rsc.org/en/content/art…

chemistry is reactivity, reactivity is QM people respond to society, QM to MM but QM is slow, society is fast switch to ML is the plan Just got my first paper on ChemRxiv! Not just ML/MM—it's ML responding to MM, it's ML(EMLE)/MM! Thx @EfmeGroup + collabs, grateful for the MSc!

@rsaavedra_PhD @IQCCUdG Brrr brrr

It was a pleasure to present my work at the recent #2ndRQTC. Thanks to the @IQCCUdG and the CompBioCat group.

@EfmeGroup Feliz Navidad!!

@TuChFi22 Really cool stuff

The number of 3D-printed benzene molecular models is gradually increasing! #SciArt #b3d #ChemDoodle #Bambulab A1 mini

@luminous_lab @Blender UwU

#SciartSeptember Day 30 (random edition) This is the last day of the challenge. Thank you so much for joining me! Enjoy the last entry: a cute and fluffy mini protein 😊 I hope you had as much fun as I did. See you in October 💛 #sciart rendered with @Blender

Half the taste of paella is company 😊 Lunch with former colleagues from @EfmeGroup @InakiTunon @_GM_Adrian @kirill_zinovjev @PDBXtra @mariaflowerz @brendaetal @schillings_jo

Multidisciplinary PROMETEO seminar "THEXBIOENG" CIPROM/2021/079 sponsored by @GVAinnova. Brilliant talks of our invited plenary speakers (S. Santamaría, P. Fernandes, V. Fernández-Moreira, M. Tomás Gamasa, JL Vicario, @alessio_lodola) and young scientists. @UJIuniversitat @INAM

@SneakyGenes Cheeky stuff

Everyone always asks where's the water... but nobody ever asks how's the water. Only 1 water in 231945 might has the chance of intervening in the reaction, tough world we live in. Something pretty cool will come shortly to @PDBXtra, keep tuned #compchem #sciart #blender #chem

No chorismate mutase without chorismate synthase (PDB: 1R53). Source: this was once revealed to me in a dream. Horsies, chemically accurate depictions of angels and mad camera transitions. @PDBXtra is nothing more than dreamlike science. #molecularnodes #sciart #compchem #b3d

By the way, you can already find the certificate of attendance/contribution on the website and the "family" photo we took on the last day. Do not hesitate to contact us if you need anything else. 🫶🏿🫶🫶🏻🫶🏾🫶🏼

Our next speaker is Valentin Gradisteanu, from Universitat de València, who is presenting a flash talk with the title “Development of embedded machine learning potentials for simulations of enzymatic catalysis” #J2IFAM2024

~OOO~ @j2ifam2024 you will like my presentation ~OOO~ ~OOO~ @j2ifam2024 you care about ML/MM and chorismate mutase ~OOO~ #compchem #sciart #b3d #molecularnodes #moleculardynamics

PDBXtra presents: Chorismate Mutase Exposed "Ancient heroes have become deformed in the concave mirrors of the street, with a grotesque transportation, but rigorously geometric." Valle-Inclán about esperpento The new collection brings: QM/MM esperpento Pst! It's my Master Thesis

Alpha helixes, a new strategy for electric cables? Probably not. I'm just missing summer. Or a vacation. This animation is a symptom of vacation cravings. Will come back with real business in the near future tho. #molecularnodes #sciart #b3d