How do I remove excess Polyhydroxymethylsiloxane from the final product?

I did a simple organic reaction where I left with excess of Polyhydroxymethylsiloxane (PHMS) in the final product solution. I tried to extract it with aqueous layer, but I failed. Let me know, if...

08 September 2015 2,705 3 View

Is there a visualizer which could show amino acids involved in Protein-Protein interaction?

06 July 2015 9,678 15 View

What will be the effect on RMSD during to superposition of proteins?

when we do superpose of 3 pdbs together (1 on 2, 2 on 3, 3 on 1) and after that if we change the sequence of superposition, will there be any possibility to see the change in RMSD value (before...

05 June 2015 8,043 7 View

How can I dock a ligand in more than 1 receptor?

I have 6 receptors and only 1 ligand. In the meantime I interested to do the docking in all these receptor. Is there any way where we have a generalised way to dock this compound to these receptor...

10 November 2014 4,379 12 View

What is the best scoring function/force field for docking carbohydrates ?

10 November 2014 3,066 5 View

Molecular dynamics of Protein-small molecule for Windows?

Hi I am looking for a MD simulation calculations for Small molecule-Protein interaction. But right now I am limited to Windows. So please let me know if there is any software which is useful in...

10 November 2014 3,788 10 View

Is there any free software available for inverse docking or docking, where we are searching for a receptor or protein for a known ligand?

I want to know about the tools available for searching for a protein or receptor for a known ligand.

09 October 2014 6,140 9 View

How does Dinitrobenzaldehe reduction happen to Diaminobenzaldehyde?

What is the best reagent which can be useful in the reduction of 2,4-dinitrobenzaldeyde?

07 August 2014 1,744 16 View

Do we have any method to find out acetylation on any protein?

What we know is that the proteins get acetylated at lysine moiety. But looking into the structure, we got around more than one lysine moiety. Then how it can be possible to find out which lysine...

07 August 2014 1,090 6 View

What method is employed to check the structure/molecule stability?

Recently I was encountered with a problem where structure shown in figure is not able to get converted to any product. May be possibly due to its resonance effect or any other effect between the...

06 July 2014 1,563 18 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 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

MD MOE RMSD

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

07 August 2021 0 0 View

MGL tools

20 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

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

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View