search

uibcdf / Study_Group_MMGBSA

MMGBSA Study Group
1 stars 0 forks source link

Kumari2014g_mmpbsa_cm #16

Open cramg opened 3 years ago

cramg commented 3 years ago

Kumari, Rashmi, Rajendra Kumar, Open Source Drug Discovery Consortium, and Andrew Lynn. “G_mmpbsa —A GROMACS Tool for High-Throughput MM-PBSA Calculations.” Journal of Chemical Information and Modeling 54, no. 7 (2014): 1951–62.

cramg commented 3 years ago

g_mmpbsa is an open source tool written in C as an alternative to those non free packages that perform MM-PBSA and MD calculations. It can decompose the energy on a per residue basis, and it's computational efficient due the omission of entropy contributions and the single trajectory approach, making it more reliable on relative free energies calculations.