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David Goldstein's start to the Thermodynamics and Statistical Mechanics chapter of his book "States of Matter"

‼️ Hurry - last chance to register for the 'Introduction to HPC for Life Scientists' course in Barcelona. ⏰Deadline today, 10 February 2023

VMD can also be good enough PDB ID: 1UAO Chinoglin modified peptide generated with LeaP

Going to pretend like I didn't almost kill my GPU but it's well worth it for a special molecule for me: ethyl-cyclopentane. Finished my first year of MSc, finished also my first animation, ty Ducky 3D :) I defo learnt a lot and will apply it to future projects.

BREAKING NEWS: The molecular mechanism of abductions is no longer a mystery: non covalent interactions (NCI) make benzenes stick, not stack together. Jokes apart, NCI are kinda important and I really enjoyed the workshop done by Prof. Julia Contreras-García's from Laboratoire de Chimie Théorique

PDBXtravaganzza! I'm here to claim a first time thingy thing: an experimental protein animation account Experimental as Gaspar Noé, not MS-HPLC Structures from rcsb pdb 💉🧬💻🔬💊🌱🧠🦠 are fed with juicy MD trajs. Kudos to Brady Johnston Stay tuned, btw this is Horacio #scicomm #compchem

From: Man To: Man Can de novo proteins be the reason for future alomancy? Maybe use TD-DFT for dream interpretation. I don't know, for me it's just well driven meta-darwinism Also, don't let technical deficiencies hinder your creativity #molecularnodes #compchem #scicomm

Horacio working hard on reducing chaos, no trajectories for now Kinda busy, gotta program GFN1-xTB, learn VB theory, do wavefunction analysis, relativistic quantum chemistry, docking ibuprofen, train ML potentials and mingle with HPC at Universitat de Barcelona #sciart #compchem #scicomm

Textbook example of Transition State Theory! I'm glad to show my latest finding in the mechanism of reaction of Horacio Protein conformation of the activated complex is a laborious task but TS structure is unquestionable. Product is fine. #molecularnodes #sciart #compchem #b3d

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

~OOO~ J2IFAM 2024 you will like my presentation ~OOO~ ~OOO~ J2IFAM 2024 you care about ML/MM and chorismate mutase ~OOO~ #compchem #sciart #b3d #molecularnodes #moleculardynamics

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

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. 🫶🏿🫶🫶🏻🫶🏾🫶🏼

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. Valentin Gradisteanu is nothing more than dreamlike science. #molecularnodes #sciart #compchem #b3d

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 Valentin Gradisteanu, keep tuned #compchem #sciart #blender #chem

emle-engine is out in JCIM & JCTC Journals pubs.acs.org/doi/10.1021/ac… A new methodological contribution to ML/MM simulations from Kirill Zinovjev Iñaki Tuñón [email protected] and more!

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

Half the taste of paella is company 😊 Lunch with former colleagues from Iñaki Tuñón - Research Group Iñaki Tuñón Adrián García-Martínez Kirill Zinovjev Valentin Gradisteanu Mafe💐 brenda Johanna Schillings

Today, we say goodbye to Johanna Johanna Schillings and Valentin Valentin Gradisteanu, two amazing and talented young colleagues. It was an absolute pleasure having you in our group! We wish you all the best in your future endeavors – you’ll always have a place here! #Goodbye #TeamScience