gmx_MMPBSA publication

[marioe911116]

Dear all:

We are happy to announce that gmx_MMPBSA has been officially published in Journal of Chemical Theory and Computation...

https://pubs.acs.org/doi/10.1021/acs.jctc.1c00645

More information is available at:

https://valdes-tresanco-ms.github.io/gmx_MMPBSA/cite_us/

best regards!

gmx_MMPBSA team

[Navneet Kumar]

Greetings!

Congratulations! to the whole team for this marvellous work and thankyou for providing one more alternative to g_mmpbsa for calculating the binding free energy from the simulation data. 

One problem all of us encountered and even I have noticed a lot of mail regarding issues in the installation of gmx_MMPBSA. I still remember when g_mmpbsa was available for the first time similar kind of problem was reported but they solved this by providing a precompiled single file which can be easily installed and can be used even by the scholars/scientist having no special expertise in CS installation and removing bugs related to dependency. I think that the current team of gmx_MMPBSA should also provide similar kind of solution.

--
You received this message because you are subscribed to the Google Groups "gmx_MMPBSA" group.
To unsubscribe from this group and stop receiving emails from it, send an email to gmx_mmpbsa+...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/gmx_mmpbsa/a5904a54-254c-4d20-b83d-d2286b55dd40n%40googlegroups.com.
For more options, visit https://groups.google.com/d/optout.

--

     Thanks & Regards

_______________________________________________________

NAVNEET KUMAR Doctoral Student Dept. of Pharmacoinformatics National Institute of Pharmaceutical Education and Research, Sector 67, S.A.S. Nagar - 160062, Punjab (INDIA) P +918017967647  |   E navne...@gmail.com  Please consider your environmental responsibility. Before printing this e-mail message, ask yourself whether you really need a hard copy.

[gmx_MMPBSA]

Thank you very much Navneet, we are doing everything possible to provide the best experience for our users.

Installation can be a problem for non-expert users. We have plans to make a conda package, however, making it at a precompiled package like g_mmpbsa is very complicated due to the licenses of the programs that gmx_MMPBSA uses. We are also making some major modifications for future implementations, so we are in an active development process. The new version (1.5.0) has a lot of improvements, so we hope to solve some of the most common problems.

We hope to live up to the expectations of our users.

Cheers!

gmx_MMPBSA team!

[Carlos Fuzo]

Dear,

Congratulations to the whole team, you have an excellent project with great tools! They are being very important for our research here in Brazil.
All the best!

Dr. Carlos Alessandro Fuzo

---

Postdoctoral Researcher Fellow
School of Pharmaceutical Sciences of Ribeirão Preto

University of São Paulo - USP

Ribeirão Preto, SP, Brazil

+55 17 99124-2851

--

You received this message because you are subscribed to the Google Groups "gmx_MMPBSA" group.
To unsubscribe from this group and stop receiving emails from it, send an email to gmx_mmpbsa+...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/gmx_mmpbsa/a5904a54-254c-4d20-b83d-d2286b55dd40n%40googlegroups.com.
For more options, visit https://groups.google.com/d/optout.

--

Dr. Carlos Alessandro Fuzo

---

Postdoctoral Researcher Fellow
School of Pharmaceutical Sciences of Ribeirão Preto

University of São Paulo - USP

Ribeirão Preto, SP, Brazil

+55 17 99124-2851

---

Pesquisador de Pós-Doutorado

Faculdade de Ciências Farmacêuticas de Ribeirão Preto

Universidade de São Paulo - USP

Ribeirão Preto, SP, Brasil

17 99124-2851

[gmx_MMPBSA]

Thank you, dear Carlos.

We are very pleased that our tool is useful to you.

We are working on making significant improvements to gmx_MMPBSA_ana. With the publication and these improvements, we hope to reach many more users

Cheers!

gmx_MMPBSA team