Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition Read more about Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition
Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution Read more about Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution
Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2 Read more about Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2
Probing Protein-Protein Interactions Using Asymmetric Labeling and Carbonyl-Carbon Selective Heteronuclear NMR Spectroscopy Read more about Probing Protein-Protein Interactions Using Asymmetric Labeling and Carbonyl-Carbon Selective Heteronuclear NMR Spectroscopy
Inactivation Mechanism of Protein Kinase a Revealed by Markov Model Read more about Inactivation Mechanism of Protein Kinase a Revealed by Markov Model
Comment on “Substrate Folding Modes in Trichodiene Synthase: A Determinant of Chemo- and Stereoselectivity” Read more about Comment on “Substrate Folding Modes in Trichodiene Synthase: A Determinant of Chemo- and Stereoselectivity”
Conformational Landscape of the PRKACA-DNAJB1 Chimeric Kinase, the Driver for Fibrolamellar Hepatocellular Carcinoma Read more about Conformational Landscape of the PRKACA-DNAJB1 Chimeric Kinase, the Driver for Fibrolamellar Hepatocellular Carcinoma
The charge transfer electronic coupling in diabatic perspective: A multi-state density functional theory study Read more about The charge transfer electronic coupling in diabatic perspective: A multi-state density functional theory study