How to minimize the standard deviation of protein-ligand complex using mmpbsa (CaFe 2.0 vmd plugin) using namd?

Hello, I wanted to know how can I minimize the standard deviation (SD) of my simulated protein-ligand complex of 50ns using MM/PBSA method of Cafe 2.0 plugin of VMD plugin using NAMD. I have tried...

10 December 2020 8,132 1 View

What is the configuration file for blind docking using PyRx for multiple ligands?

I am trying to run blind docking with multiple ligands and one macromolecule using PyRx but somehow i am getting poor binding affinities. What is the configuration file for blind docking in PyRx...

01 April 2019 2,132 3 View

How to deposit gold nanoparticle onto (commercial) disposable screen printed carbon?

i have carbon screen printed electrode and gold nano particles suspension in citrate buffer, how to deposit the particles on the electrode in a way to get uniform distribution?

28 February 2019 9,323 3 View

If i have protein amino acid sequence how to get the 3D structure?

i have amino acid sequence of protein and I am looking for a free tool can predict the 3d structure, also i have the aptamer of this protein and i want to know how they bind with each other ?

16 February 2019 5,364 5 View

What is the basic different between IDA and SPE?

Currently Iam working on amperometric biosensor using SPCE (screen printed carbon electrode) but I still confuse to figure out what is the different between this electrode with Interdigitated...

04 November 2018 7,738 2 View

How to design read out circuit for electrochemical sensor?

hello, iam working on an electrochemical sensor, to detect protein biomarker using DNA prob, i want to design a read out circuit for my sensor, also i want to know what is the differantce between...

03 November 2018 2,763 2 View

HMM for maternity dataset using R?

I have attached the simplified form of my data. The variable "Gender" will be the hidden state in our model and "Pregnancy Outcome" will be the observation. What is confusing me is that I don't...

18 September 2018 3,527 1 View

What is the best way to do sample size calculation?

I am conducting a research study and for sample size calculation, i chose a paper with a similar study design to enter measurements in the sample size calculator. Is it correct to choose a paper...

03 April 2018 4,846 5 View

How long does it take to reach a stable OCP value in an electrochemical cell?

I am currently working with low alloy steel in order to achieve EIS (OCP) and Potentiodynamic polarisation values. The value of the potentiable does not stabilise even after an hour of immersion...

18 January 2018 2,808 13 View

To model an ordinal response, with categorical and count variables is there anything other than Ordinal Logistic Regression?

26 June 2017 6,778 5 View

How the parameters (such as Mw, Chemical bonds, polymer bland and so on) affect the mechanic property of polymer (such as storage, loss modulus) ?

Anyone can recommend any books on such topics? Thanks in advance.

02 March 2021 8,457 2 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 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

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

01 March 2021 3,325 2 View

What is Flat Lens Antenna?

28 February 2021 5,433 3 View

How to calculate Ligand-active site distance in a ligand-protein complex from MD simulation?

I have run a MD simulation of a ligand-protein complex in GROMACS using CHARMM forcefield. Reviewer has asked me to calculate Ligand-activesite distance and binding free energy of ligand with...

27 February 2021 4,703 1 View

What program can I use to caclulate dipole moment efficiently and without the need of excessive computation?

Hi, I am a third year chemistry undergrad doing my group project in which I need to predict the HPLC retention time of 20 aromatic molecules. to do this we require the chemical properties of these...

24 February 2021 1,384 3 View

I am looking for a simple software program to model 3D chemical bonds. The purpose is to generate high-quality graphical abstracts. Any suggestion?

Hello everyone: I am looking for a simple software program to model chemical bonds. The purpose is to generate a high-quality graphical abstract for a top leading journal in the field of...

23 February 2021 8,012 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 interpret this FTIR spectrum of pyrolyzed hydrochar?

20 February 2021 2,840 3 View