Published March 5, 2024
| Version v1
Dataset
Open
Peptide Drug Design using Alchemical Free Energy Calculation: an Application and Validation on agonists of Ghrelin Receptor: input, parameter and coordinate files of MD, TI and metadynamics simulations
Authors/Creators
- 1. Key Laboratory of Drug-Targeting and Drug Delivery System of the Education Ministry and Sichuan Province, Sichuan Engineering Laboratory for Plant-Sourced Drug and Sichuan Research Center for Drug Precision Industrial Technology, West China School of Pharmacy, Sichuan University, Chengdu 610041, China
- 2. Chengdu Sintanovo Biotechnology Co., Ltd., Chengdu 610000, China
Description
This includes all the input, parameter (topology) and coordinate (inpcrd) files of all the MD, TI and metadynamic simulations ran in Amber. PDB structures are also included.