药物设计-基于结构和配体的方法 1741条(本栏目收费,不能显示细节,电话15274084725)
regional association in, 27–28 28
substructure decomposition and, 27 27
for water molecules, 26–27 27
water molecules and, 23–24 24
surface mapping for, 26–27 27
Zwanzig relationship, 66 66
in thermodynamic integration, 67 67
scattered beams, crystal structures and, 18 18
scoring, with computer-aided drug design,183–184 184
for docking, censuses for, 99–100 100
structure-based drug design (SBDD), 17. 17.
See also free energy calculations, in 0
SBDD; quantum mechanics, in SBDD catalysis and, 128 128
combinatorial libraries for, 61 61
free-energy calculations in, 61–79 79
future applications for, 77–79 79
ligand binding calculations, 70–77 77
methodologies for, 63–70 70
simulation codes for, 78 78