SimonBennie

Theoretical chemist. Mr VR Demo. He/Him

[SimonBennie @simonbennie]

Real-time quantum chemistry using DFTB+ with Narupa in AR/VR. Wonderful work done by @dasbarnali over a summer project. All free and all open source. #VR #ar #comchem @drDavidGlowacki @AdrianMulholla1

[Nanome @nanome_inc]

Today, we’re excited to launch MARA. This is the next step in our vision to introduce an intelligence layer to the Nanome ecosystem. Here are some examples of how scientists can now leverage natural language to orchestrate scientific workflows.
#MARAbyNanome

[SimonBennie @simonbennie]

Nanome just launched the landing page for MARA, our AI scientific co-pilot! It's like an AI digital lab assistant. Visualize molecules, crunch data, run workflows in plain English. I made a tool that runs QM simulation in just hours!

https://t.co/B6841f5RDe
#AI #DrugDiscovery

[SimonBennie @simonbennie]

@ProfvLilienfeld @DanishK42 @maximilianach Really fascinating work. Do you think there is any application in generating more efficient DF/RI basis sets?

I'd love to see the CC results. I'd also love to know if adapted basis are better seed basis sets when projecting into larger basis sets to get faster convergence.

[Nanome @nanome_inc]

We continue our MNK journey with a new video showing how the Nanome SceneViewer works and how persistent chemical interactions can be used to understand key drug-pocket residue interactions.
Click the links to watch the video:
https://t.co/FbgdMAF5Jm
https://t.co/w50AeZNRUy

[Nanome @nanome_inc]

We continue our MNK journey with a new video showing how the Nanome SceneViewer works and how persistent chemical interactions can be used to understand key drug-pocket residue interactions.
Click the links to watch the video: https://t.co/w50AeZNk50
https://t.co/rVVWKH74MD

[SimonBennie @simonbennie]

This video was a little collaboration between Chido Mpamhanga and myself. Whenever I interact with him in XR, I learn so much about drug design and proteins. If you are interested in XR, kinases or tools to improve scientific communication, check it out.

https://t.co/B3qqtS7swq

[Nanome @nanome_inc]

New Video!🧬 Explore how from small fragments we’ve arrived at a leading inhibitor of MNK. Stay tuned for more innovative insights this month!🔬👀 #MNKInhibitor #ScienceExploration
Click here to watch the video: https://t.co/j5hnTsutSl

[Nanome @nanome_inc]

📺 Missed our MARA webinar? No worries! You can still catch all the excitement. The recording is now available for you to watch: https://t.co/kIKOsCk0yT. Discover the future of biopharma research with MARA, the AI assistant! 📡🧬 #MARAWebinarRecording #NanomeInnovations

[sk @compchemm]

1/ 🚀 BIG NEWS in the world of biology & molecular simulations! The Molecular dynamics simulation (MDS) is about to get a major upgrade. But first, let's talk about what it is and why it matters. #MolecularDynamics #compchem #structuralbiology #protein 👇

[Xinglong Zhang @XZhangChem]

Out in @ChemicalScience, we demonstrate moment tensor potential based machine learning interatomic potential (MLIP) can reproduce water structures, study adsorption energies and reactions in explicit solvation at water-surface interface/using heterogeneous catalysts. 1/2

[Janus Juul Eriksen @JanusEriksen]

Deadline in two weeks' time (01 August 2023). All incoming applications will be carefully considered.

[Nanome @nanome_inc]

📣 Attention, science enthusiasts! We just dropped a new manuscript "A Virtual and Mixed Reality Platform for Molecular Design & Drug Discovery - Nanome Version 1.24"! 🎉 Full manuscript here https://t.co/k2J5lb0hpm #MolecularDesign #DrugDiscovery #Collaboration #MixedReality

[Sarah Rauscher @RauscherLab]

Excited to share the work of our lab members, Eugene Klyshko, Justin Kim, Victoria Valeeva and Ethan Lee, and our collaborators Rama Ranganathan and Lauren McGough. Here is the pre-print "Functional Protein Dynamics in a Crystal": https://t.co/X4KDvP6CM5

[Janus Juul Eriksen @JanusEriksen]

In my group, we work across the full #compchem spectrum of electronic-structure theory. From DFT to exact diagonalization. Both analytical, algorithmic developments & applications of machine learning. All set in the greater Copenhagen area with excellent 🇩🇰 salaries & benefits.

[IBM Research @IBMResearch]

For years, we’ve been innovating #generativeAI models for usage well beyond language, including for molecular and drug discovery. Now, with @UniofOxford and @DiamondLightSou, we’ve used AI to discover a new class of antivirals, incl for SARS-CoV-2: https://t.co/XNeW9A8zvA

[Nanome @nanome_inc]

📢 Announcement! We are thrilled to share our latest manuscript "A Virtual and Mixed Reality Platform for Molecular Design & Drug Discovery - Nanome Version 1.24" with you! 🔗 Access the full manuscript here https://t.co/mFk2h03Nsf.

[Nanome @nanome_inc]

Only 3 days to our live stream event on June 29th at 10am PT! Get ready to dive into the Data Table plugin and explore its potential for drug discovery with PROTACs. It's your chance to get an exclusive look at this new Nanome plugin. ✨https://t.co/H6g5WDbkRa✨

[Nanome @nanome_inc]

🌐 Tomorrow, June 22nd, explore the groundbreaking capabilities of SYNTHIA retrosynthesis software and Nanome's collaborative environment with @Milliporesigma scientists Emma Gardener & Maciej Wójcikowski and Nanome's CXO Edgardo Leija. Register here: https://t.co/79Hng8f8Ds

[[email protected] @marcvanderkamp]

Pls RT!
#Postdoc position for #compchem on #enzymes in my group @BristolBiochem! Want to explore using #ML potentials for enzyme reactions & simulation-led enzyme engineering?
Apply by May 2nd!
https://t.co/b2l5fFnIlz

DM/email with Qs.
(#BlackInSTEMM particularly encouraged)

[SimonBennie @simonbennie]

@a_kusay Are the trajectories for this simulation available? I'd love to try and take a look at them in VR!

[Nanome @nanome_inc]

The 13th World ADC London @World_ADC starts today and we are ready to learn everything new in the field of #AntibodyDrugConjugates! One of our latest addition to the #Nanome plugin arsenal is the #Antibody plugin, what a better occasion to try it? meet us https://t.co/2tNbuTldDS