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Metal-Organic Frameworks as drug delivery systems: The case of IRMOF-74-III and gemcitabine studied by MD simulations
A multiscale computational study is reported that investigates the microscopic behavior of the anti-cancer drug gemcitabine (GEM) stored in metal organic frameworks IRMOF-74-III and the functionalized OH-IRMOF-74-III. ...
Calculation of Local Mode Frequencies (Partial Vibrational Density of States) from Classical or AB Initio Molecular Dynamics Simulations
Development of analytic derivatives techniques in computational quantum chemistry has paved the way towards practically routine algorithms for computation of vibrational spectroscopic properties of even large molecular ...
CCC Cancer Cells Classification