How to search MS spectrum to identify the compounds?

With the active fractions from Si-gel CC, I did high resolution LC-MS/MS experiments and got the spectrum. However, I haven't find any reference of purifying the compounds from the same sample....

05 June 2018 2,558 6 View

Can anyone help me to learn molecular dynamics calculation of ligand-protein docked conformation?

I am interested in Molecular dynamics calculation. After finishing the docking, I would like to carry out dynamics calculation to understand the stability of the ligand-protein pose. If anyone can...

03 April 2018 1,078 4 View

How to search AIST Database with chemical shifts?

Can anyone tell me how to search AIST database with proton/carbon NMR chemical shifts? Before I tried, but in the long run failed to get the suggested chemical structure. Your cooperation would...

09 October 2017 3,282 3 View

Which method should I follow next to purify the active natural products?

I have collected one active fraction from Si-gel CC using Hexane:EtOAc gradient. The active fraction eluted with 3:2 ratio. Now its time to purify the active compounds from this fraction. TLC...

08 September 2017 9,167 7 View

How to elucidate the structure using NMR chemical shifts?

I would like to elucidate chemical structure of an unknown sample using proton-NMR, Carbon-NMR, 2D-NMR and Mass spectrum Data. Can anybody suggest me how to do this and what type of references I...

08 September 2017 5,762 10 View

How to get the pure acid from dihydrated sodium salt of an acid?

07 August 2017 5,671 6 View

Can I use well plate directly for staining of the cells?

I would like to stain the cells with DAPI. I am using 24 well plate for cell culture. Is it possible to stain and observe under fluorescence microscope using the well plate directly? Could anyone...

31 December 2016 6,404 5 View

How to isolate specific peak (which represent bioactive compound) using preperative HPLC?

I would like to isolate more polar compound from the extract. In this regard, I am supposed to use HPLC for successful isolation of the compound (s). Can you please suggest me the procedure for...

07 August 2016 2,911 4 View

How to reduce DMSO concentration in cell culture based assay?

06 July 2016 8,032 1 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Chlorinated organic formation in odor control scrubbers using hypochlorite?

I'm involved in a study of odor control technologies for municipal wastewater treatment plant. One of the control options involves a chemical 2-stage (acid/alkaline) packed bed scrubber. The...

03 March 2021 3,661 2 View

I am interested in medicinal chemistry field, which books are highly recommended to learn from?

I am at the beginner level in drug design and drug discovery, and I am interested to learn more about this field. Which books are highly recommended to start from and gives me all essential...

02 March 2021 8,437 2 View