Patrick Batoon

5 Questions 13 Answers 0 Followers

Questions related from Patrick Batoon

How do I use TINKER with Force Field Explorer?

I'm looking to carry out conformational searches of flexible small molecules in the gas phase that I would eventually like to put through quantum chemical calculations. I used to be able to do...

01 January 2018 1,629 2 View

Is it possible to "fit" a series of theoretical spectra to an experimental spectrum?

I have a series of computed IR spectra for a variety of gas-phase conformations of a molecule (calculated through Gaussian) in addition to the experimental spectra obtained using IRMPD-MS...

03 March 2016 7,654 3 View

How do I format the PES scan of a proton-transfer reaction in G09?

Attached is an image of two molecules for which I would like to carry PES calculations- as a proton is migrated from one molecule to the other. I've been trying the attached input in Gaussian09...

02 February 2016 9,994 5 View

Why are some IRMPD data moldeled at 300K instead of 298.15K?

I've noticed that some IRMPD spectroscopy papers (particularly gas-phase biomolecules) have computational data that were carried out at 300K instead of the standard 298.15K. Why is that? *Some...

11 November 2015 3,308 1 View

Can peptides without Tyr, Trp, Phe, or His be analyzed by UV-HPLC?

I have a series of N-acetylated peptides in the form of Ac-AnK-OH, where n = 2-6. They are of decent purity ~80% but still have some residual TFA and smaller contaminants that make it difficult...

03 March 2015 3,817 7 View