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Publications by Dan T. Major
Combined QM/MM and Path Integral Simulations of Kinetic Isotope Effects in the Proton Transfer Reaction Between Nitroethane and Acetate Ion in Water
Journal of Computational Chemistry
Computational Mathematics
Chemistry
Related publications
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
Insight Into the Phosphodiesterase Mechanism From Combined QM/MM Free Energy Simulations
FEBS Journal
Biochemistry
Cell Biology
Molecular Biology
QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface
Theoretical Analysis of Kinetic Isotope Effects on Proton Transfer Reactions Between Substituted Α-Methoxystyrenes and Substituted Acetic Acids
Journal of the American Chemical Society
Biochemistry
Colloid
Catalysis
Chemistry
Surface Chemistry
QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface
Cope Elimination: Elucidation of Solvent Effects From QM/MM Simulations
Path Integral Evaluation of Equilibrium Isotope Effects
Journal of Chemical Physics
Medicine
Theoretical Chemistry
Astronomy
Physics
Physical
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
Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations
Journal of Physical Chemistry B
Surfaces
Theoretical Chemistry
Materials Chemistry
Films
Medicine
Coatings
Physical
