#abinitiomoleculardynamics ผลการค้นหา
Ab initio molecular dynamics showing the structural phase transformation (Oh to Ih) of Ni55 cluster. #abinitiomoleculardynamics #moleculardynamics #vasp
another short stay @CEEDOslo - between rain and midnight sunshine, wrapping up the library for analyzing #AbInitioMolecularDynamics @ERC_Research @ENSdeLyon #moonimpact #GiantImpact
d'Acapito and Rehman: Effectiveness of ab initio molecular dynamics in simulating EXAFS spectra from layered systems #EXAFS #AbInitioMolecularDynamics #DensityFunctionalTheory @CNRsocial_ @esrfsynchrotron... #IUCr journals.iucr.org/paper?S1600577…
Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models. arxiv.org/abs/2511.14559
Formulation of fully covariant Quantum-Molecular Dynamics for an N-body system with scalar and vector potentials. arxiv.org/abs/2511.13975
@APSPhysics Collection: Advances at the Intersection of #DensityFunctionalTheory and #ArtificialIntelligence How artificial intelligence and machine learning can further unlock the potential of density functional theory. ➡️ go.aps.org/44t4l5L
Desde la simple interacción de partes mas pequeñas y principios básicos que determinen esas interacciones. También hay un mal entendimiento sobre la probabilidad, porque calculan la probabilidad secuencialmente y no simultáneamente: talkorigins.org/faqs/abioprob/…
Enhancing functional proteins through multimodal inverse folding Designing better proteins usually comes with a painful trade-off: you can make them more stable, but you often kill their function. Directed evolution gets around this by screening thousands or millions of variants…
Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Model 1. A new study titled "Apo2Mol" introduces a groundbreaking approach to structure-based drug design, leveraging a dynamic pocket-aware diffusion model to generate 3D molecules that account for protein…
The ABENICS, an innovation by Japanese researchers, shows boundless potential in the realm of invention.
d'Acapito and Rehman: Effectiveness of ab initio molecular dynamics in simulating EXAFS spectra from layered systems #EXAFS #AbInitioMolecularDynamics #DensityFunctionalTheory @CNRsocial_ @esrfsynchrotron... #IUCr journals.iucr.org/paper?S1600577…
A primer on molecular dynamics (MD) abhishaike.com/p/a-primer-on-… this covers a lot of the absolute basics of MD in a way that is (hopefully) easy to read. at around 7.6k words, this is the longest post ive made click to see the table of contents in the replies 🧵🧵🧵
This gearbased joint by ABENICS drives three rotational degrees of freedom without slippage [full paper: buff.ly/3gG96AH] [media: buff.ly/3gMZ67y]
ABENICS: Active Ball Joint Mechanism With Three-DoF Based on Spherical Gear Meshing. The gear-based joint drives three rotational degrees of freedom (RDoF) without slippage. Image/video credits: K. Abe, K. Tadakuma, R. Tadakuma.
Ab initio molecular dynamics showing the structural phase transformation (Oh to Ih) of Ni55 cluster. #abinitiomoleculardynamics #moleculardynamics #vasp
A mechanism called ABENICS was invented by the Japanese scientist Riichiro Tadakuma and his team. As you watch from the video, it can bring new features to many wheeled applications.
Very happy to see this one out in @ChemicalScience. We present a reliable method for the calculation of exchange couplings in the electronically excited state of molecular three-spin systems. pubs.rsc.org/en/content/art…
Inspired by #VanGogh's famous motion/turbulence effect, here is an attempt to show that #proteins are dynamic! In pic: Conformational dynamics of #ubiquitin🟡with respect to E2 enzymes🟢are important for its function. #SciArt #StarryNight
Biotin is an outlier, binding to avidin with femtomolar affinity. How biotin does this is quite surprising and not how medchemists normally do things. I've compiled Biotin's lessons in this perspective. Biotin’s Lessons in Drug Design pubs.acs.org/doi/10.1021/ac…
Struktur Atom, Konfigurasi Elektron, dan Sistem Tabel Periodik #IPA #Kimia #ambisverse #ambistwt ambisnotes.com/struktur-atom-…
This article presents an active ball joint mechanism (ABENICS) enhanced by interactions of spherical gears. The gearbased joint drives three rotational degrees of freedom (RDoF) without slippage [full paper: buff.ly/3gG96AH] [media: buff.ly/3gMZ67y]
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