In a protein-drug interaction, is there any significance to whether the protein is the donor or the acceptor of a group?

More Raphael Onuku's questions See All

What are possible instrumental variables for business dynamics (firm entry/exit)?

Dear All, For my paper, I use business dynamics (firm entry/exit rates) as an independent variable in the econometric part. Due to endogeneity I follow a 2SLS approach, for which I need a...

28 February 2021 5,322 3 View

Is there any available free access High Performance Computing (HPC) servers with GROMACS?

I would like to run a Molecular Dynamics (MD) simulation using GROMACS in a high-performance computing server. Is there any freely available one out there? If yes, please do not fail to make...

16 February 2021 2,593 3 View

What software (preferably free) is most recommended for solving Mixed Integer Linear Programming (MILP)?

I need to model a construction and demolition waste management network in order to maximize waste recycling. I read some works that use MILP. Among the software used are GAMS, JULIA, MATLAB and R....

27 September 2020 9,230 9 View

How to extract microplastics from clay rich sediment?

I am looking for an efficient, low cost, and environmentally friendly method to extract microplastics from clay rich sediment, e.g. mud flats, mangrove forest ... .

23 July 2020 1,000 3 View

No title

We are preparing to submit a manuscript in field of Computational Chemistry (Computer aided-drug design). However. due to our current budget we won't be able to afford the cost of the processing...

01 July 2020 8,247 3 View

What aspects to consider in a Construction and Demolition Waste (CDW) management model?

In the development of an efficient construction and demolition waste management model, the evaluation of several aspects is necessary. What aspects do you consider relevant in the development of...

22 June 2020 6,810 3 View

How do I solve this error in Gromacs during protein-ligand complex molecular dynamics?

During the execution of the following command: gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr in Gromacs MD Simulation, I get the following result with errors. GROMACS: gmx...

11 June 2020 6,381 6 View

Looking for a way to force regression through one of five calibration levels?

Hello community, I'm currently working on a fluorescence based assay and experience recovery issues in my samples at low analyte levels. I noticed big residual deviations from the lowest...

01 May 2020 5,405 3 View

Can I get a research topic on trending research area on automobile lubricant?

The alternative additives ( anti oxidation, Visco index enhancers, anti rusting, anti foaming etc ) to the conventional ones possibly locally sorted.

29 March 2020 5,893 3 View

What aspects should be considered for the development of a Construction and Demolition Waste (CDW) management model?

Based on an efficient Construction and Demolition Waste (CDW) management it's possible to minimize the irregular deposition of these residues and also to increase their recycling and reuse as...

16 March 2020 7,360 3 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

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

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

Tanuj Sharma

Dear Raphael Onuku

I have generally observed when proteins are involved as acceptor they tends to be more stable with the ligands. This may be attributed due to the reason that the amino acids more stably accommodate the incoming electrons, as compared to the small ligand molecules in vice versa case. But considering that most of the force field consider atoms as point charges it may be difficult to prove the concept using traditional approaches. Although DFT studies can be employed to prove the observation.

Mohammad Mahmoudi Gomari

Hi. in discover studio visualiser (client) and maestro everything is provided for this purpose.