Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICKVinícius Wilian D. Cruzeiro, Madushanka Manathunga, Kenneth M. Merz & Andreas W. GötzPDF3.2 MBES
A Fixed Multi-site Interaction Charge Model for an Accurate Prediction of the QM/MM InteractionsXianwei Wang & Xilong Li & Xiao He & John Z. H. ZhangPDF3.9 MB
BAR-based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of a QM/MM Free Energy LandscapeXiaohui Wang & Qiaole He & Zhaoxi SunPDF6.5 MB
BAR-based Multi-dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy LandscapesZhaoxi SunPDF4.8 MB