During binding energy calculations in gromacs can it possible to decrease solvation energy?

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How to prevent co-precipitation of petide drugs spiked in plasma (or PK samples) during extraction process?

These days, I am working on peptides. While preparing the standard, I have been facing no detection of peptides in UPLCMSMS analysis. Actual case: Case 1: Water + peptide STD working solution +...

04 June 2024 6,453 0 View

Why is my PCR band size less than the expected size?

My primers are designed to yield 1400 bp fragment. But on the gel after PCR, I am getting sharp band at 1000 bp and faint band at 1500 bp. What are the troubleshoot options that I can apply to get...

02 April 2024 610 0 View

How to estimation of CO2 fluxe and H2O fluxes in crop grown areas and its calculation?

Quantative estimation of energy balance, water balance and co2 fluxes during various stages of crop

12 March 2024 7,490 0 View

Likert scale data analysis and multi-level linear regression adequacy for this data type?

Dear all, I have the following data and questions related to the issues in the results. Independent variable I did an online survey and asked parents questions about neighbourhood-built...

26 September 2023 4,919 4 View

do you believe that your biochar will replace pusa or waste decomposer?

because both will act as to improve organic carbon in soil

20 August 2023 8,145 1 View

Which free software is best building random parameters for heterogeneity in mean and variance models for count data?

I am trying to build random parameters model with heterogeneity in mean and variance (RPNB-HMV) models for road traffic crashes on a highway in India. Random parameter Negative Binomial models...

25 June 2023 2,850 2 View

How to enhance the ionization of liraglutide during mass spectroscopy?

At the beginning, my method was good and I was able to analyze Liraglutide effectively (peak area of Liraglutide 500 ng/mL was 2364616). But, these days, I have been facing problem of decrease in...

06 May 2023 4,324 1 View

How to explain insignificant results of a model?

In a model developed by me, most of the variables estimates are insignificant at 95% significance level.

12 July 2022 3,679 3 View

How can we implement Joint Dimensionality using kernel PCA?

Its a question from book introduction to machine learning by Ethem Alpaydin. Let us say we have two representations for the same object and associated with each, we have a different kernel. how...

10 July 2021 9,128 3 View

Melting of phase change material (PCM) using ANSYS Fluent, Why divergence occurs after liquid fraction is 37% ?

while simulating melting of paraffin (PCM) using ANSYS Fluent the solver says Divergence detected in Temperature after the liquid fraction is 0.3740 (37.40%). Until this point the solver runs...

03 May 2020 9,830 3 View

Could you recommend some articles on Urban Transportation System optimization and Innovation?

13 August 2024 2,595 3 View

How to develop investments in renewable energy sources?

08 August 2024 5,112 3 View

Gromacs first step of minimization ?

I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...

07 August 2024 2,598 1 View

A Question about Phd thesis?

Hello everyone What is your opinion about the introduction of an expert decision support system in which the rules are extracted from existing data without human intervention, instead of being...

31 July 2024 5,785 4 View

Is artifacts in XPS possible to build high deviation in binding energy larger than 5 eV??

Hello. Thanks for your consideration to see my question. Recently, I conducted XPS anaylsis of g-CN that is prepared from thermal polycondensation of DCDA, so-called conventional bulk-g-CN,...

30 July 2024 9,824 2 View

After a lot of feature engineering for CTR modeling, it feels like it's basically the end of iteration? I mean, it's not cost-effective to keep doing?

After a lot of feature engineering for click-through rate modeling, it feels like it's basically the end of iteration? I mean, it's not cost-effective to keep doing it?

29 July 2024 4,955 0 View

How to restart MD without using checkpint file in GROMACS?

Dear All Gromacs User I would like to restart MD without using checkpint .cpt files? I heard there is a way for acheiveing this. Any input and sugegstions are most welcome. Thanking You Budheswar

29 July 2024 3,084 8 View

How to use Desmond in HPC ?

Our department has recently acquired an HPC (High-Performance Computing) system, and I'm thrilled to take my molecular dynamics calculations to the next level using Desmond. I used to run my...

28 July 2024 6,553 1 View

Is there a database with onshore wind production for the wind farms in Portugal?

I am looking to predict some production for future onshore wind energy production in Portugal, is there any database with info of performances of the existing wind farms in the country? something...

28 July 2024 1,750 1 View

HAs anyone used TGA to find activation enegy of water evaporation?

I have different polymer solutions and I hypothesize that water molecules are retained based on the water-polymer interactions, so the amount of free water is less to intercat with drug tablet....

28 July 2024 9,545 6 View