Relative binding affinities of fructose-1,6-bisphosphatase inhibitors calculated using a quantum mechanics-based free energy perturbation method.
Reddy
M Rami
MR
Metabasis Therapeutics Inc, La Jolla, CA 92037, USA. reddy@mbasis.com
Erion
Mark D
MD
D000465:Algorithms; D001665:Binding Sites; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000378:metabolism*; D006597:Fructose-Bisphosphatase / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism*; D015394:Molecular Structure; D011789:Quantum Theory; D013816:Thermodynamics
D004791:Enzyme Inhibitors; D006597:Fructose-Bisphosphatase