Where I can find tutorials for using AMBER molecular dynamics software on supercomputer?

Hi, I am wondering what are the files that should be prepared? how? commands? that enables me to perform MD simulations using AMBER on Supercomputer.

11 December 2019 5,978 5 View

What database or anything else enable me to find the pharmacological actions of certain pharmacophore?

I want to find a database in which i can draw the chemical structure of the core ring and it will give me all the published structures with their biological activity. For example, the...

05 June 2018 1,191 11 View

How can I get a list of FDA-approved drugs of certain category?

I'm wondering how i can find an updated list of FDA-approved drugs for example, proton pump inhibitors, Topoisomerase inhibitors or whatever category.

04 May 2018 4,914 5 View

Any recommendations for highly viscous solvent but should be non-polar and aprotic one?

I'm wondering if you could suggest highly viscous solvent which is non-polar or slightly polar and can't form H-bond interactions. Most preferrably: a glass forming solvent at low temperatures to...

04 May 2018 3,493 4 View

Where I can find a downloadable list for Quartile (quantile) journals ranking?

I'm also wondering is this ranking standard or it differs from website to another.

02 March 2018 6,806 7 View

Some questions regarding proteins sequence and structural comparison?

I hope you can help in these matters. 1) What is the difference between sequence and structural comparison between proteins? 2) Which website or software is good to use to perform this task? 3)...

10 November 2017 9,633 5 View

What are files required to submit GROMACS job on supercomputer?

08 September 2017 2,553 13 View

Intermolecular H-bond bond can be converted into a covalent bond ?

From scientific point of view, if a h-bond is formed as in RN-H.....NAr The covalently bound proton can transfer to other side forming RN.....HN+Ar if it can take place, is there a reference for...

07 August 2017 9,998 6 View

How to purify BSA (Bovine Serum Albumin) for Absorption/Fluorescence spectroscopy use?

07 August 2017 4,999 3 View

Understanding synchronous fluorescence spectrum?

In Synchronous spectrum, both Exc and Fl monochromators are scanned simultaneously. MY questions are; 1) How to determine delta wavelength 2) if delta wavelength is 20nm, does it mean the data...

06 July 2017 4,018 4 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

RIA. How to measure?

When you use RIA, with a control the unknown sample with antibodies, you bare in mind the binding sites of the antibodies. However you still need to measure labelled antigen (radioactive) and not...

28 February 2021 2,133 3 View

How to Eliminate cosine error and abbe error in LASER measurement system(for example Rhenishaw XL80)?

I like to do project in laser measurement system. My objective is to eliminate or reduce the cosine error, abbe error in Laser measurement system. I have Rhenishaw XL80 system. Please tell the...

28 February 2021 4,890 3 View

How to measure angle between laser travel path and machine axis in Laser Measurement system?

25 February 2021 1,987 3 View

What program can I use to caclulate dipole moment efficiently and without the need of excessive computation?

Hi, I am a third year chemistry undergrad doing my group project in which I need to predict the HPLC retention time of 20 aromatic molecules. to do this we require the chemical properties of these...

24 February 2021 1,384 3 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

Could the "incoming radiation (net radiation)" values be negative?

Could the "incoming solar radiation" values be negative? What is the difference between "global solar radiation" and "incoming solar radiation"? Which one might be measured negative values?

21 February 2021 7,726 9 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

Can I follow Researchers from Teaching and testing areas?

I want Researchers from Educational Measurement and Evaluation, relating to teaching, learning , academic performance and test validation

18 February 2021 4,757 13 View

How to determine measurement uncertainty of a mass balance?

Hi everyone, I work at a factory plant where they use a mass balance. The problem is that there is an huge difference between the input and output of one element. There are several people working...

10 February 2021 5,764 3 View