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

17 February 2021 1 3K Report

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 cover metal-metal interactions as well?

Antony Ravindran

Metalloprotein interaction

Badges
Science topic

More Gazal Kalyan's questions See All

Do you think can be any Uranium bearing rocks in Eastern part of Iran and western part of Afghanistan?

I want to know more about Uranium ore deposits in world.

11 August 2024 6,720 0 View

Do you think can be any diamond bearing rocks in Eastern part of Iran and western part of Afghanistan?

I want to know more about diamond ore deposits in world.

11 August 2024 2,167 1 View

What is the difference between mathematical R^4 space and physical 4D unit space?

We assume that the difference is huge and that it is not possible to compare the two spaces. The R^4 mathematical space considers time as an external controller and the space itself is immobile in...

10 August 2024 6,678 14 View

If Banks do not provide credit facility, what are the options available for FPOs and impact on producer’s income?

10 August 2024 8,198 5 View

Controlling for pupil light reflex when analyzing pupil size time course?

I used eye tracking to examine how participants from two different populations (A and B) react to an image. Participants in population A exhibit larger pupil sizes over time, but they also have...

10 August 2024 3,229 0 View

What are a “Farmers Producer Organization” (FPO) and its essential features?

10 August 2024 477 5 View

Strugglling with m6A dot blot any suugesstion ?

I have been doing the m6A dot blot for a while with no improvement, I am extracting the RNA, and I can see the dots although the three biological replicas give a different reading on the memberan...

10 August 2024 8,539 5 View

Do interactions between biosphere, carbon cycle, & water cycle impact global warming & interaction between atmosphere & hydrosphere?

How do interactions between the biosphere, the carbon cycle, and the water cycle impact global warming and interaction between the atmosphere and the hydrosphere?

09 August 2024 3,291 2 View

How to get moment output in Abaqus Standart?

I have input a moment load in module load Abaqus, i put my moment load on the node surface (using reference point). I have define moment in history output and make a set for moment too. But the...

08 August 2024 4,831 4 View

How is energy cycled through the Earth's climate system and how do matter cycle and energy flow through the rock cycle?

08 August 2024 8,162 0 View

• What the possible Persistent Organic Pollutants and Heavy metals present in fluorspar, sediments, and water bodies around its mining area?

Approximate concentrations are require in compared with the WHO permissible limts

11 August 2024 2,723 1 View

How to increase simulation box size?

We intend to study the interaction between peptides and polymer (like PP, PE and PS) through MD simulations using Martini force fields ( Martini 2 for PP and Martini 3 for PE, PS). We have...

08 August 2024 4,842 0 View

How can I find access to heavy metal reference doses from the EPA and WHO websites?

Reference dose and Maximum acceptable concentrations HMs

03 August 2024 8,230 4 View

When I simulate for S parameters using ADS, I have faced this issue that I have attached. Please anyone clarify me?

...

31 July 2024 1,671 3 View

How can biogenic synthesis techniques be applied to develop plants capable of extracting and processing heavy metals from contaminated soil, and wha?

Understand how to utilize biosynthesis to develop natural and sustainable solutions to address heavy metal pollution and improve environmental and agricultural conditions.

26 July 2024 1,469 1 View

Heavy Crude oil PVT Data?

Hello i need heavy oil PVT data having viscoisty of 2000-3000 cP. If someone have it or research papers about it, kindly share it with me Thanks

25 July 2024 6,940 1 View

Wrong out put for gmx x2top?

Dear users, I would like to simulate a zeolite structure in gromacs. I got the .cif file from IZA expanded in one direction in Materials Studio and exported a .pdb file. However, when I want to...

24 July 2024 367 4 View

How can I measure arsenic concentration in a patient blood?

I intend to get an economical and accurate LAB TEST to measure arsenic concentration in blood sample.

23 July 2024 3,654 2 View

Do you think can be any gas and oil reservoirs in central of Iran?

I want to know more about gas and oil reservoirs in Iran.

14 July 2024 3,350 2 View

Can a private laptop with 16GB RAM and Intel i5-1235U 1.3 GHz processor be used for WRF simulation with a 12*12 km domain?

I want to simulate WRF for a 12*12 km domain size. I want to run LSM and BSM models with a 5 minutes time interval. My laptop specification is 16GB RAM and Intel i5-1235U 1.3 GHz processor. Can I...

13 July 2024 2,037 0 View