I've made a PCA free energy landscape for a molecular dynamics simulation. How can I find the representative structures for the basins and eventually the first frame of the simulation?
Followings can be helpful:
Article Free-energy landscape, principal component analysis, and str...
DOI: 10.1016/j.jmgm.2009.01.006
DOI: 10.1002/prot.20310
Article Principal Component Analysis of Non‐Equilibrium Molecular Dy...
DOI: 10.1016/j.bbrc.2016.05.112
Article Relation between Free Energy Landscapes of Proteins and Dynamics
10.1063/1.5089636
Thanks for the answers, I solved the problem.
Hello Everyone, I am planing to conduct a Yeast One-Hybrid screen using the Takara Matchmaker Y1H Gold screening kit. Reading trough the manual I did not really find information on how this...
07 May 2023 1,487 2 View
Find a better plate reader and supporting software.
31 December 2021 7,840 1 View
Hello, How can we decide, which one is the most appropriate just-identified structure in the cointegrated VAR model? When we get the cointegration vectors with the Johansen type of test, we need...
04 May 2019 8,584 9 View
Wide range of dosages of botulinum toxin are used to partially paralyze arm muscles varying from patient to patient in indications arm spasticity, dystonia, tremor etc. Injection guidance and dose...
15 October 2018 1,664 2 View
We perform MD simulations with Amber on a protein dimer in different circumstances. In implicit solvent on 350 K the dimer dissociates after 2 ns, while in water box, NPT run it is still stable...
16 April 2018 1,437 3 View
I would like to do a fluorescence quenching experiment, but I can not use FITC and trypan blue. Has anybody got any experience in quenching the fluorescence of other dyes, like Pacific blue,...
01 September 2014 8,248 3 View
I am currently trying to calibrate my SWIR hyperspectral imager in radiometric units W/mm²/nm. I use a golden integrating sphere were I input my light source. I include the lens of the camera...
30 July 2014 8,417 1 View
I do not think of using social media especially built for academics (academia.edu, RG), but those of the "common" type like twitter and fb. Increasing visibility of your research through...
27 April 2014 9,231 5 View
I want to apologize in advance; this will be a somewhat long post with some personal thoughts wrapped in questions. I'm not (so) far from completing my PhD and I started to think about building...
27 December 2013 5,439 8 View
I know that Pb is the best element for absorbing radiation. But this element is heavy. So I am thinking about nano technology. Maybe with a new molecule structure or hibryd structures we will...
01 January 1970 8,101 5 View
I would like to learn more about SPSS and Its application especially in regards to data analysis. Please suggest me how I can learn more about it. Thank you so much.
11 August 2024 9,101 4 View
I have reverse sequences (AB1 format), can I base on reverse DNA sequences to perform nucleotide alignment, convert nucleotides to amino acids and deposit the sequence in GenBank database?
11 August 2024 5,138 1 View
Hello, Why do i see this baseline drift when i compare my blank (black) to the sample (blue)? Any suggestions as to why this happened? Thank you!
11 August 2024 3,770 4 View
Willett, Shenoy et al. (2021) have developed a brain computer interface (BCI) that used neural signal collected from the hand area of the motor cortex (area M1) of a paralyzed patient. The...
10 August 2024 7,180 0 View
I'm currently exploring the application of Python in textile engineering, specifically in areas like data analysis, process automation, and the development of smart textiles. I'm interested in...
10 August 2024 7,429 2 View
"PUBLISHING IN A SCOPUS JOURNAL" Researchers are now at a cross road. The critical need to publish in a Scopus or ISI, etc journal is ever vital. Journal Publication fees must be submitted....
10 August 2024 8,621 1 View
How can I use the cif data obtained from rietveld refinement extracted via gsas2, for microstructural analysis using ETEX software?
09 August 2024 7,718 0 View
How to develop investments in renewable energy sources?
08 August 2024 5,112 3 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 View
Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...
07 August 2024 1,937 1 View