Timeline for What tools can be used to estimate binding energies?
Current License: CC BY-SA 3.0
11 events
| when toggle format | what | by | license | comment | |
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| Feb 4, 2015 at 14:53 | vote | accept | Sparkler | ||
| Jan 30, 2015 at 18:44 | history | edited | Sparkler | CC BY-SA 3.0 |
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| Jan 30, 2015 at 15:45 | comment | added | LordStryker | @Martin How were the results of Gaussian (the very first version) ever verified? Prof. John Pople simply got himself an army of grad students who worked overtime crunching numbers with paper, pencil and those old cumbersome calculators that had those huge levers you had to 'sha-shunk!' every time you wanted to perform an operation. I'm so glad I wasn't practicing comp. chem. during those times. ;) | |
| Jan 30, 2015 at 15:36 | answer | added | LordStryker | timeline score: 4 | |
| Jan 29, 2015 at 16:33 | comment | added | Martin - マーチン♦ | @Jori I consider computational chemistry to be a pen and paper method, at least in principle. The computer just does the job. While Gaussian might be suitable for a lot of things, i believe for the OP's intention it might not be the best fit. I might try to add an answer tomorrow, but I welcome anyone with more insight to be faster. | |
| Jan 29, 2015 at 16:22 | comment | added | Jori | @Martin Isn't Gaussian a common tool to calculate such things? I think OP is referring to computational chemistry not pen and paper methods. | |
| Jan 29, 2015 at 2:45 | comment | added | Sparkler | @Martin, I've updated the question. | |
| Jan 29, 2015 at 2:45 | history | edited | Sparkler | CC BY-SA 3.0 |
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| Jan 29, 2015 at 2:35 | comment | added | Geoff Hutchison | This will depend heavily on the accuracy you need and the size of the molecules. Binding one protein to another is very different than dealing with the benzene dimer. | |
| Jan 29, 2015 at 2:23 | comment | added | Martin - マーチン♦ | Are you only referring to pen and paper methods, or are you also interested in experimental procedures? It would probably be helpful if you could give some examples of the molecules (and bonds) you are looking into to estimate the size and what methods are suitable. | |
| Jan 29, 2015 at 1:54 | history | asked | Sparkler | CC BY-SA 3.0 |