Research data supporting: "Structural determinants of buprenorphine partial agonism at the µ-opioid receptor"

This repository contains input files of our classical MD and funnel-metadynamics simulations. Their respective treated trajectories and metadynamics outputs are also provided.本数据仓库包含我们开展经典分子动力学（classical MD）与漏斗元动力学（funnel-metadynamics）模拟所需的输入文件，同时还提供了经处理的对应模拟轨迹及元动力学输出结果。