Towards Accurate Free Energy Calculations in Ligand Protein-Binding Studies
作者： Thomas Steinbrecher , Andreas Labahn
DOI: 10.2174/092986710790514453
关键词: Thermodynamic integration 、 Virtual screening 、 Ligand (biochemistry) 、 Force field (chemistry) 、 Biochemical engineering 、 Drug design 、 Chemistry 、 Small molecule 、 Stereochemistry 、 Protein ligand 、 Molecular dynamics
摘要: … protein-ligand binding calculations do use simple additive force fields for MD simulations … between the initial and final one and MBAR attempts to extract an optimal free energy estimate …
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