How to generate toplogy for a metalloprotein?

I want to do an MD simulation of a metalloprotein with an organic ligand using gromacs and when use gmx pdb2gmx for the metalloprotein stripped of the ligand i get the following error...

20 November 2020 2,656 1 View

Which version of gromacs can i use with g_MMPBSA program (5.1.x) to calculate Free Energy after Protein Ligand Simulation?

I am currently using gromacs 2020 for my MD simulation (Protein-Ligand) and i have g_MMPBSA 5.1.x installed. after entering the command, g_mmpbsa -f md_0_10_center.xtc -s md_0_10.tpr -n index.ndx...

05 May 2020 3,973 5 View

How do I write a Matlab Output to Excel file?

03 November 2019 1,639 3 View

Why does Mac version of VMD crash when loading a 3000 frame .xtc file from gromacs md simulation?

I have VMD 1.9.4 installed on a MacBook Air that crashes whenever I am loading .xtc file from a 30 ns simulation on gromacs. The .xtc file opens on the VMD installed on a linux pc without any...

10 July 2019 4,908 3 View

Whats the best way to deposit/fabricate perovsite solar cell using two step? Also, must the perovskite layer be very thin?

I deposited both precursor solutions at 2000rpm for 30s and after annealing i got a brown colour.

26 October 2018 8,803 3 View

Can anyone help me with introduction and literature review to the topic: Measurement of gamma radiation exposure in the interior part of any building?

It should also include references.

09 May 2014 1,071 17 View

Binary Logistic Generalized Linear Mixed model in SPSS. Is it doable?

I want to analyses the proportion of swimming sperm of three species of fish in two salinities. To analyse the proportion of swimming sperm in a Generalized Linear Model, I would use a Binary...

03 March 2021 2,297 3 View

Logistical regression using SPSS for a dichotomous dependent variable, with an independent variable of 1, 2, 5 and 10 seconds?

I have an experiment with 28 participants The independent variable is the times 1, 2, 5, and 10 used as the cross hairs during a task These 4 times were tested using 4 different blocks, each...

03 March 2021 9,692 2 View

Do I need to do linear regression before running mediation analysis using PROCESS MACRO by Hayes ?

I just wanted to check if I need to run a linear regression separately if I am using PROCESS MACRO to run mediation analysis. Thank you.

02 March 2021 4,359 3 View

What analysis to choose with a large neste dataset and clearly skewed or kurtotic distributions?

Hello! I have a dataset of n=3000 nested within 8 countries with approximately 200 or 400 responses in each country. I originally planned to perform multilevel modelling with 4 dependent variables...

02 March 2021 6,865 1 View

New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before?

Question to you and THEM, the New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before? There appears to be a core problem for...

02 March 2021 3,024 2 View

Which is a lucid standard comprehensive book to guide on psychological scale construction and its standardization?

02 March 2021 7,082 3 View

LOAD DISPLACEMENT CURVES Stiffness increasing in ANSYS non linear analysis. HOW CAN I CORRECT IT?

Hi. I am doing non linear FE analysis using a new material beam under flexural 2 point loading using ANSYS. I have defined a bilinear material model. The solution has converged. In results I am...

01 March 2021 9,911 3 View

How to choose ANN number of hidden layers and nodes?

Hello, Could you please share any interesting research explaining how to choose the number of hidden layers and nodes per layer in case of regression problems using ANN? Thank you, any help would...

01 March 2021 6,200 3 View

PUC19 as a transfer plasmid for lentiviral delivery?

Hello, Is it possible to use pUC19 as a transfer vector to be packed in using the second generation viral particles packaging system( pMD2.G; psPAX2 plasmids)? As far as I understand it there is...

28 February 2021 4,868 2 View

Can anyone provide the Support vector regression code structure of LIBSVM MATLAB or python ?

Please, if Gaussian Parameter optimization is possible in this code structure

28 February 2021 278 3 View