Investigations on the mechanisms of interactions between matrix metalloproteinase 9 and its flavonoid inhibitors using a combination of molecular docking, hybrid quantum mechanical/molecular mechanical calculations, and molecular dynamics simulations

By Zhou Zhi-Guang   Yao Qi-Zheng   Lei Dong   Zhang Qing-Qing   Zhang Ji  

Canadian Journal of Chemistry, Vol. 92, Iss. 9, 2014-01 ,pp. : 821-830

NRC Research Press

Access to resources Recommend Favorite

Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems

By Szefler Beata   Diudea Mircea V.  

Molecules, Vol. 19, Iss. 10, 2014-09 ,pp. : 15468-15506

MDPI

Access to resources Recommend Favorite

Theoretical study on the aging and reactivation mechanism of tabun-inhibited acetylcholinesterase by using the quantum mechanical / molecular mechanical method

By Li Yanwei   Du Likai   Hu Yueming   Sun Xiaomin   Hu Jingtian  

Canadian Journal of Chemistry, Vol. 90, Iss. 4, 2012-04 ,pp. : 376-383

NRC Research Press

Access to resources Recommend Favorite

Assignment of the first photoelectron band of the CH 3 CHCl radical using ab initio quantum mechanical calculations

By Zamanpour M. H. N.  

Theoretical Chemistry Accounts, Vol. 112, Iss. 4, 2004-09 ,pp. : 277-281

Springer Publishing Company

Access to resources Recommend Favorite

Quantum mechanical calculations of molecular properties and ideal gas heat capacity of difluoromethane

By Speis M.   Delfs U.   Lucas K.  

Fluid Phase Equilibria, Vol. 170, Iss. 2, 2000-04 ,pp. : 285-296

Elsevier

Access to resources Recommend Favorite