Concepedia

The molecular basis for the inhibition of phosphodiesterase-4D by three natural resveratrol analogs. Isolation, molecular docking, molecular dynamics simulations, binding free energy, and bioassay

Peng Zhao, Shang-Ke Chen, Ying-Hong Cai, Xiao Lu, Zhe Li, Yuen‐Kit Cheng, Cui‐Xian Zhang, Xixin He, Hai‐Bin Luo

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics · 2013 · 25 citations · 22 references

References

22

Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models

Peter A. Kollman, Irina Massova, Carolina Reyes et al. · Accounts of Chemical Research · 2000 · 4.9K citations

Natural Sciences, Biochemistry, Biophysics +17

Semianalytical treatment of solvation for molecular mechanics and dynamics

W. Clark Still, Anna Tempczyk, Ronald C. Hawley et al. · Journal of the American Chemical Society · 1990 · 3.7K citations

Natural Sciences, Chemistry, Computational Chemistry +16

Reduced surface: An efficient way to compute molecular surfaces

Michel F. Sanner, Arthur J. Olson, Jean-Claude Spehner · Biopolymers · 1996 · 2K citations

Natural Sciences, Chemistry, Physics +10

Resveratrol Ameliorates Aging-Related Metabolic Phenotypes by Inhibiting cAMP Phosphodiesterases

Sung Jun Park, Faiyaz Ahmad, Andrew Philp et al. · Cell · 2012 · 1.3K citations · Full text

Life Sciences, Biochemistry, Nutritional Sciences +15

Fast and accurate predictions of binding free energies using MM‐PBSA and MM‐GBSA

Giulio Rastelli, Alberto Del Río, Gianluca Degliesposti et al. · Journal of Computational Chemistry · 2009 · 827 citations · Full text

Pharmacy, Biophysics, Medicinal Chemistry +17