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

How to remove DCU and HOBT from my reaction?

I am doing a acid and a chiral amino alcohol reaction using DCC and HOBT in DCM or THF? Can anyone suggest me how to remove DCU and HOBT from a reaction mixture??

28 February 2021 2,153 1 View

Why does intensity drops as concentration increases?

Is there any reason for decrease in fluorescence emission intensity of HSA,BSA when increase the concentration ?

28 February 2021 3,653 4 View

Modeling viscosity using model of Chung?

Hello, As part of simulation of gases mixture and water, I need to calculate viscosity of the fluid components and I am using relationships proposed by Chung et al. (1988). The irony is while I...

25 February 2021 8,053 5 View

RNA-seq DEGs downstream analysis and reporting in literature?

I used EdgeR to get the list of DEGs (differentially expressed genes) from my liver RNA-seq experiment. I have done the gene overrepresentation and GSEA based pathway analysis. I am currently...

23 February 2021 8,969 1 View

How can we study the adsorption efficiency of microgel at the oil-water interface?

I am studing the mircogel at oil-water interface. I want to know the adsorb amount of microgel at the oil water interface. How we can determine this amount?. I will highly appreciate your...

19 February 2021 2,787 1 View

Why at farmer level Cow/Buffalo are not done artificial insemination just after 2 month for yearly calving?

Physiologically in cow, oestrous heat again goes on the peak after 2 months but locally this is not observed and AI is after two months but done after at least 6 months.

17 February 2021 685 4 View

RDF calculation of water inside the Carbon nanotubes?

I am trying to calculate the rdf of water molecules present inside the Carbon nanotube. I tried to do the indexing first using gromacs tool gmx selection. But when it comes to calculating rdf, I...

17 February 2021 1,066 3 View

Is there any solar electric power plant having the concentrated photovoltaic modules?

The solar photovoltaic (PV) power plant uses commercial (non-concentrated) PV modules which are quite simple in design and reliable. They can work on fixed orientation and don't need the moving...

16 February 2021 3,796 9 View

I am looking for a microbend optical sensor design...can anyone please provide me some idea about it??

I am working on a landslide model...i need an optical sensor to determine the amount of pore pressure and other values..i am thinking of using a microbend sensor. Can anyone please provide me with...

11 February 2021 5,911 2 View

In Molecular Dynamics Simulation, how do I make changes to the force field according to my protein?

Hi In Molecular Dynamics Simulation, how do I make changes to the force field according to my protein? I got this error in the add-ion stage: Fatal error "./ amber99sb-ildn-HHH.ff / force...

01 March 2021 8,747 4 View

What is Flat Lens Antenna?

28 February 2021 5,433 3 View

Why does the sum of reaction forces not match the force component of a Free Body Cut in Abaqus?

I am using Abaqus to simulate a plate with in-plane loading. The boundary conditions allow the right edge to move up and down, the displacements on the left edge are fixed. There is no rotation...

23 February 2021 711 3 View

How to include additional force field in GROMACS?

I have a cellulose model system that is best described by the GLYCAM06 force field according to the literature. However, the set of force fields included in the GROMACS package doesn't include the...

20 February 2021 3,309 3 View

I want to simulate a system containing protein and heavy metals; which force field is most reliable for this purpose?

The protein I want to simulate has multiple heavy metals. I wanted to know which force-field I should use with GROMACS to achieve this. Most importantly, do the latest updates in the force-field...

16 February 2021 2,420 1 View

How to obtain parameters to run a simulation for benzene using CHARMM forcefield in GROMACS?

I have been reading this paper Soft Matter, 2017, 13, 1904 and in this paper, they simulate benzene in GROMACS using CHARMM. They mention that they performed simulations of benzene using the...

15 February 2021 5,561 3 View

Gromacs force field and water model recommended for protein hydrophobic study?

Dear All, I received a comment from reviewer about asking me selection of force field and water model. I choose OPLS-AAL and 3-point water model. They mentioned the combination of OPLS-AAL and SPC...

13 February 2021 1,364 3 View

Can anyone please suggest where I can find a reference for ReaxFF parameters for PTFE(Teflon) suitable for use in LAMMPS?

Trying to simulate a ice-PTFE interaction and am unable to find a reference which actually lists out forcefield parameters for PTFE-PTFE interactions using ReaxFF or even other force fields like...

08 February 2021 9,373 2 View

Distribution of modes fields ?

Hi, We find a specific distribution of electric fields in structure for different frequencies which can be seen using em solvers and known as modes. I would like to know how we can choose the...

04 February 2021 10,043 3 View

Anyone use GROMACS' pdb2gmx for Adenosine monophosphate (AMP) to use with CHARMM force field?

I am trying to use the following command in GROMACS to generate a CHARMM topology file: gmx pdb2gmx -ff charmm27 -f amp.pdb -o amp.gro -p amp.top The atom list in my pdb file (amp.pdb)...

01 February 2021 7,769 6 View