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Publications by Jianzhuang Yao
QM/MM MD and Free Energy Simulations of G9a-Like Protein (GLP) and Its Mutants: Understanding the Factors That Determine the Product Specificity
PLoS ONE
Multidisciplinary
Related publications
QM/MM and MM MD Simulations on the Pyrimidine-Specific Nucleoside Hydrolase: A Comprehensive Understanding Toward Enzymatic Hydrolysis of Uridine
Insight Into the Phosphodiesterase Mechanism From Combined QM/MM Free Energy Simulations
FEBS Journal
Biochemistry
Cell Biology
Molecular Biology
Relative Ligand-Binding Free Energies Calculated From Multiple Short QM/MM MD Simulations
Journal of Chemical Theory and Computation
Theoretical Chemistry
Computer Science Applications
Physical
Discovery of Potent and Selective Inhibitors for G9a-Like Protein (GLP) Lysine Methyltransferase
Journal of Medicinal Chemistry
Drug Discovery
Molecular Medicine
Calculating Distribution Coefficients Based on Multi-Scale Free Energy Simulations: An Evaluation of MM and QM/MM Explicit Solvent Simulations of Water-Cyclohexane Transfer in the SAMPL5 Challenge
Journal of Computer-Aided Molecular Design
Theoretical Chemistry
Drug Discovery
Computer Science Applications
Physical
Exploring the Role of the Third Active Site Metal Ion in DNA Polymerase With QM/MM Free Energy Simulations
Reaction Mechanism of the Bioluminescent Protein Mnemiopsin1 Revealed by X-Ray Crystallography and QM/MM Simulations
Journal of Biological Chemistry
Biochemistry
Cell Biology
Molecular Biology
The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study
Frontiers in Chemistry
Chemistry
QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface
