Dear all, I was wondering if anyone knows whether MGLtools and Autodock can run on Mac OS?

I have tried to download the 64-bit version of MGLtools however, as many times as I have downloaded and uninstall the programs, an error arises that the app needs to be updated. Thank you.

03 March 2021 5,997 2 View

Do anyone here can help us in the field of molecular docking?

We have synthesized various metal complexes with different environment around the metals. Now to see the application of synthesized complexes we need this study also. we are also interested in...

01 March 2021 1,899 2 View

It is necessary to reflux the Schiff base and metal salts to obtain metal complex??

24 February 2021 9,166 3 View

What are the potential shell well and atomic solvation parameters for the boron atom?

I have a protein-ligand docking project. The ligand contains boron atoms that are not detected by Autodock software. To solve this problem, it is necessary to introduce the boron atom to...

19 February 2021 1,236 1 View

Ligands with 3,4,5-trihydroxyphenyl group?

Hi In the design of a bidentate ligand with imine group, is it okay to have a 3,4,5-trihydroxyphenyl group in the structure? In other words, does the 3,4,5-trihydroxyphenyl group compete with...

08 February 2021 4,977 7 View

How do you get around this AutoDock Vina error?

I get the following error messages after running the simulation: Sorry, there are no Gasteiger parameters available for atom ligandx.ligand:A:lig1:O7 AutoDock Vina ligand docking initiated for...

26 January 2021 3,822 3 View

How to generate .dlg files on PyRx?

Hi. I'm using the PyRx version 0.8 and getting the error message: WARNING: Filename mismatch: "2DFN_ADP_CL.maps.fld" :: "..\2DFN_ADP_CL.maps.fld" C:\Program Files (x86)\The Scripps Research...

17 January 2021 843 3 View

Is it possible to predict the conformations of the molecule in the solution based on quantum-chemical calculations?

Hello, everyone and thanks for helping me. My question is: I have a metal complex that has several possible conformations. I need to calculate what conformation is the most plausible in different...

08 January 2021 831 3 View

Can you suggest Standard vocabulary for characterizing research and development initiatives (project,program,policy,networks) and their performance?

I am doing text mining on the performance on research for development interventions in low income countries. I need some standard dictionaries and typologies to map the content of the paper in a...

31 December 2020 5,329 4 View

What is the easiest and cheapest molecular magnet to synthesize at home and how can it be done?

im looking for a diy at home (home lab) molecular magnet in a chemical suspension that is stable at room temperatures and cheap

30 December 2020 626 1 View