OpenFE 2024 Industry Benchmarking Project, Results from Boehringer Ingelheim, jacs_set jnk1 & ptpb1, charge_annihilation_set egfr & jnk1, scaffold_hopping factor_xa

OpenFE 2024 Industry Benchmarking Project. Results from systems jacs_set jnk1 and ptp1b, charge_annhilation_set egfr and scaffold_hopping_set factor_xa. OpenFE version v1.0.1. Simulation details can be found in the GitHub repository https://github.com/OpenFreeEnergy/IndustryBenchmarks2024

OpenFE 2024行业基准测试项目。本次测试结果涵盖jacs_set、jnk1、ptp1b、charge_annhilation_set、egfr、scaffold_hopping_set及factor_xa多个计算体系，所用OpenFE版本为v1.0.1。相关模拟细节可于GitHub仓库https://github.com/OpenFreeEnergy/IndustryBenchmarks2024中查阅。