New code for evaluating ligand strain calculation #RDKit #StrainRelief #Cheminfo
Japanese summer is very hot and humid most days. It's not so good for running.It's important to stay hydrated. I'm keeping my lunch time 5km Running when I work from home. I could have time to read scientific articles…
Japanese summer is very hot and humid most days. It's not so good for running.It's important to stay hydrated. I'm keeping my lunch time 5km Running when I work from home. I could have time to read scientific articles…
New code for evaluating ligand strain calculation #RDKit #StrainRelief #Cheminfo
Japanese summer is very hot and humid most days. It's not so good for running.It's important to stay hydrated. I'm keeping my lunch time 5km Running when I work from home. I could have time to read scientific articles in this weekend fortunately and found interesting article in Arxiv. I would like to share the nice research. And the article published from JCIM recently.
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July 6, 2025 at 1:31 PM
New code for evaluating ligand strain calculation #RDKit #StrainRelief #Cheminfo
Japanese summer is very hot and humid most days. It's not so good for running.It's important to stay hydrated. I'm keeping my lunch time 5km Running when I work from home. I could have time to read scientific articles…
Japanese summer is very hot and humid most days. It's not so good for running.It's important to stay hydrated. I'm keeping my lunch time 5km Running when I work from home. I could have time to read scientific articles…
New code for evaluating ligand strain calculation #molecularmodeling #ligand #strain #energy #conformation #rdkit #strainrelief
July 7, 2025 at 6:38 AM
StrainRelief uses a MACE Neural Network Potential (NNP), trained on a large database of Density Functional Theory (DFT) calculations to estimate ligand strain of neutral molecules with quantum accuracy. We show that this tool estimates strain energy [3/4 of https://arxiv.org/abs/2503.13352v1]
March 18, 2025 at 6:12 AM
StrainRelief uses a MACE Neural Network Potential (NNP), trained on a large database of Density Functional Theory (DFT) calculations to estimate ligand strain of neutral molecules with quantum accuracy. We show that this tool estimates strain energy [3/4 of https://arxiv.org/abs/2503.13352v1]
Ewan R. S. Wallace, Nathan C. Frey, Joshua A. Rackers: Strain Problems got you in a Twist? Try StrainRelief: A Quantum-Accurate Tool for Ligand Strain Calculations https://arxiv.org/abs/2503.13352 https://arxiv.org/pdf/2503.13352 https://arxiv.org/html/2503.13352
March 18, 2025 at 6:12 AM
Ewan R. S. Wallace, Nathan C. Frey, Joshua A. Rackers: Strain Problems got you in a Twist? Try StrainRelief: A Quantum-Accurate Tool for Ligand Strain Calculations https://arxiv.org/abs/2503.13352 https://arxiv.org/pdf/2503.13352 https://arxiv.org/html/2503.13352