Timeline for Energy error margin for protein structures
Current License: CC BY-SA 4.0
10 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| Nov 25, 2023 at 13:47 | comment | added | pippo1980 | dont worry , just curious about your question , but not reaaly knowledgable about it , you could try mattermodeling.stackexchange.com too : Matter Modeling Stack Exchange is a question and answer site for Matter Modelers: computational chemists, material scientists, particle physicists, data scientists, and anyone else who uses computational methods to study molecules and materials | |
| S Nov 25, 2023 at 13:34 | history | suggested | pippo1980 | CC BY-SA 4.0 |
added table to try to give a sense for the number quoted
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| Nov 25, 2023 at 13:33 | comment | added | Omar Shehab | @pippo1980, I do not know what kind of chemical interaction gives such rise. Sorry. | |
| Nov 25, 2023 at 13:32 | comment | added | Omar Shehab | @pippo1980, I had empirical determination in mind. | |
| Nov 25, 2023 at 13:04 | comment | added | pippo1980 | what kind of chemical interaction gives rise to a change of 1.4 kcal/mol ?? | |
| Nov 25, 2023 at 13:01 | review | Suggested edits | |||
| S Nov 25, 2023 at 13:34 | |||||
| Nov 25, 2023 at 10:01 | comment | added | pippo1980 | talking about "The maximal and current accuracy of rigorous protein-ligand binding free energy calculations" nature.com/articles/s42004-023-01019-9 ---> ...As our experimental reproducibility survey indicated that experimental RMSE is on average ~1 kcal mol−1, it would be an extraordinary challenge to ever have an FEP method that achieves an error truly statistically indistinguishable from the experimental error o.... So again is the error margin sought a theoretical or empirical one ?? | |
| Nov 25, 2023 at 9:39 | comment | added | pippo1980 | "... both Group A and B have determined the lowest free energy of the same protein in their respective labs .... " do you mean theoretically or empirically ... in both cases I would like to know more about standard ways to achieve that nowadays | |
| S Nov 25, 2023 at 6:15 | review | First questions | |||
| Nov 25, 2023 at 7:37 | |||||
| S Nov 25, 2023 at 6:15 | history | asked | Omar Shehab | CC BY-SA 4.0 |