Journal Article 5 high performance computing Research Support, Non-U.S. Gov't 3 3D modeling 1 CASPT2 1 CHARMM 1 CUDA 1 mehr ... Chromatin 1 Eighth-Shell method 1 Extended Eighth-Shell method 1 GENESIS MD software 1 Lipid Bilayers 1 Lipids 1 MBAR 1 NCI 1 Organometallic Compounds 1 P21 periodic boundary conditions 1 Proteins 1 Research Support, N.I.H., Extramural 1 Research Support, N.I.H., Intramural 1 Research Support, U.S. Gov't, Non-P.H.S. 1 biomolecular simulation 1 biomolecular simulations 1 domain decomposition 1 electron density 1 enhanced conformational sampling 1 free energy calculation 1 graphics processing unit 1 lipid simulations 1 molecular dynamics 1 weniger ...