Molecular modeling @agilemolecule
#Compchem : quantum chemistry, Hybrid Monte Carlo and GPU accelerated #moleculardynamics, molecular graphics biomolecular-modeling.com/Abalone/index.… Joined August 2010-
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Molecular modeling retweeted
Europa & Io moons orbiting Jupiter, captured by the Cassini space probe Credit: NASA-JPL’s @kevinmgill
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Molecular modeling retweeted
MM model quickly Three automatic FF with consistently increasing accuracy: 0. Draw the molecule with the mouse 1. DREIDING - immediately available force field. 2. Add charges (PDC HF/6-31*) 3. Optimize (PBE0-D3/Def2-tzvpp) and run the FF generator. biomolecular-modeling.com/FF/index.html
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Simulation of the hydration free energy of substances is achievable with an accuracy of 0.61 kcal/mol. biomolecular-modeling.com/FF/index.html
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Good morning my friends 🌺 Happy new week 🎊
Molecular modeling retweeted
Successful modeling of three protein catalytic sites including Electronic Screening in classical Force Field of Zinc Ion. onlinelibrary.wiley.com/doi/10.1002/sl…
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Nanodisc polymer review #OpenAccess ow.ly/WhO030ogfGE
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Yeast display sourced stabilizing #GPCR conformationally selective nanobody key to understanding activation & biased agonism ow.ly/X4rk30nsStG
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A DFT-based Tight-Binding Approach to the Self-consistent Description of Molecule Metal-Nanoparticle Interactions arxiv.org/abs/1901.03740 #compchem #preprint
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Understanding PROTAC Specificity: Target protein presentation to the ligase is key. In our latest Nat Comm paper (nature.com/articles/s4146…), the same two target and ligase recruiting ligands can degrade different proteins depending on how they are connected. #PROTACs
Molecular modeling retweeted
Interesting work from @CThomas_group and the Ess group (BYU): Why Two Metals Are Better Than One for Heterodinuclear Cobalt–Zirconium-Catalyzed Kumada Coupling pubs.acs.org/doi/full/10.10…
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