当前位置：药药网 / 医药文献 /药物设计-基于结构和配体的方法(本栏目收费,不能显示细节,电话13136136841)
关键字：
类型：
下载页码(大于0,小于251)：
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13136136841)
regional association in, 27–28
27 28
substructure decomposition and, 27
27
for water molecules, 26–27
26 27
water molecules and, 23–24
23 24
surface mapping for, 26–27
26 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
183 184
for docking, censuses for, 99–100
99 100
structure-based drug design (SBDD), 17. 17.
See also free energy calculations, in
SBDD; quantum mechanics, in SBDD catalysis and, 128
128
combinatorial libraries for, 61
61
free-energy calculations in, 61–79
61 79
alchemical, 66, 72–76
66 72 76
future applications for, 77–79
77 79
ligand binding calculations, 70–77
70 77
methodologies for, 63–70
63 70
simulation codes for, 78
78