search

uibcdf / Study_Group_MMGBSA

MMGBSA Study Group
1 stars 0 forks source link

Xu2013Assesing_jy #24

Open cramg opened 3 years ago

cramg commented 3 years ago

Xu, Lei, Huiyong Sun, Youyong Li, Junmei Wang, and Tingjun Hou. “Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models.” The Journal of Physical Chemistry B 117, no. 28 (2013): 8408–21.

cramg commented 3 years ago

Through MD calculations, a comparative of MM/PB(GB)SA methods is carried out, with a detail insight on binding free energy calculations, using different force fields and charge models considering short and medium time-simulation. The force fields were provided by AMBER package, and the charge models used were RESP, ESP, AM1-BCC and Gasteiger, being the former the best choice, although AM1-BCC charges are preferred due to the high computational efficiency. The results proved that the program used to resolve PB or GB equations is a key factor in order to obtain good accuracy.