Tool to calculate CSP and NOE for DNA trajectory?

27 May 2020 0 6K Report

Does anyone know of packages (assuming there isn't a combined suite) for calculating CSP or NOEs from a MD trajectory? I know there's SPARTA+ and shiftX2 for protein CSPs for proteins, but with DNA all I've seen is the NMR option in Gaussian, which seems prohibitively expensive.

Likewise for NOEs I know of MD2NOE but haven't ever used it in context of DNA, and other than back-calculating from the distance restraints, I was just wondering if there had been any other options in cpptraj?

Badges
Science topic

Similar topics
Geoscience
Cartography
Mapping
Maps

More Kenneth Huang's questions See All

VASP recognize my insulating alloy structure as not insulating?

Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...

07 August 2024 486 5 View

Absorption coefficient of methane?

Hello, Can anyone provide me with the absorption coefficient of methane gas at 7.7 um? Any reference?

06 August 2024 980 5 View

How are Large Models Exploring and Outputting Knowledge Understanding in Specific Content Areas, and What Does Academic Research Say About It?

Hello everyone！ I am currently exploring the performance of large models in understanding knowledge in specific domains, and attempting to construct a knowledge framework similar to what...

05 August 2024 5,729 2 View

Regarding a model for simulating battery charge and discharge, what do you consider to be high fidelity?

Regarding a model for simulating battery charge and discharge, what do you consider to be high fidelity? What is the acceptable percentage of error (regardless of the metric)? Could you suggest...

03 August 2024 5,358 0 View

How do i get an account to upload my published papers?

need to open an account to upload my published papers

01 August 2024 9,255 1 View

What is the problem with these tissue culture plants?

All plants are green but some of these plants becomes yellow. I did not found any reason. Please help me to find out the real problem.

01 August 2024 589 4 View

How to correctly use the UTE and ZTE pulse sequences in Bruker's ParaVision software?

I am using a Bruker 600M solid-state NMR spectrometer with a Micro 2.5 microimaging system. The test sample is a tube of 1M LiCl aqueous solution, and the nucleus detected is 1H. I am trying to...

01 August 2024 9,227 1 View

Is artifacts in XPS possible to build high deviation in binding energy larger than 5 eV??

Hello. Thanks for your consideration to see my question. Recently, I conducted XPS anaylsis of g-CN that is prepared from thermal polycondensation of DCDA, so-called conventional bulk-g-CN,...

30 July 2024 9,824 2 View

Which statistical test should we use?

N=6 Comparing pre and post test likert scale responses. Participants are mix of practicing & preservice teachers.

30 July 2024 7,233 4 View

How to build my own lab made four point probe set up?

Hello, I'm trying to measure the conductivity of semiconductor films but since I don't have a commercial four point probe set up I would like to build one on my own in my lab. I have generators,...

30 July 2024 906 2 View

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 0 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View

For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

05 August 2024 7,727 4 View

How to start a Molecular Dynamics Simulation?

Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...

03 August 2024 3,371 3 View

Why do paired electrons atoms produce no magnetic field lines?

If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...

03 August 2024 3,927 2 View

Which will be the best software for the Hydration shell analysis with molecular dynamics?

I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?

02 August 2024 3,143 4 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

How to correctly use the UTE and ZTE pulse sequences in Bruker's ParaVision software?

I am using a Bruker 600M solid-state NMR spectrometer with a Micro 2.5 microimaging system. The test sample is a tube of 1M LiCl aqueous solution, and the nucleus detected is 1H. I am trying to...

01 August 2024 9,227 1 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

31 July 2024 631 4 View

Mossbauer spectroscopy Co0.6Mn0.4Fe2O4 MNPs?

Following curve related to Co0.6Mn0.4Fe2O4 Magnetic nanoparticles with extra phase a-Fe2O3. I will appreciate to help me to interpretation this spectroscopy, especially the blue line.

31 July 2024 9,140 2 View