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Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations
Timothy J. Giese
,
Darrin M. York
School of Arts and Sciences, Chemistry & Chemical Biology
Research output
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Contribution to journal
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Article
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peer-review
3
Scopus citations
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Dive into the research topics of 'Estimation of frequency factors for the calculation of kinetic isotope effects from classical and path integral free energy simulations'. Together they form a unique fingerprint.
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Keyphrases
Free Energy Simulation
100%
Kinetic Isotope Effect
100%
Path Integral
100%
Frequency Factor
100%
Effect Value
75%
Umbrella Sampling
50%
Isotopic Substitution
50%
Phosphoryl Transfer Reaction
50%
Frequency Ratio
50%
Transition State
25%
Modified Forms
25%
Structure Optimization
25%
Condensed Phase
25%
Substitution Effect
25%
Complex Chemical Reactions
25%
Vibrational Frequencies
25%
Transition State Ensemble
25%
Activation Free Energy
25%
Normal Mode Analysis
25%
Coordinate Representation
25%
Path Integral Simulation
25%
Path Integral Molecular Dynamics
25%
Minimum Free Energy Path
25%
Engineering
Energy Simulation
100%
Frequency Ratio
100%
Normal Mode Analysis
50%
Biochemistry, Genetics and Molecular Biology
Kinetic Isotope Effect
100%
Umbrella Sampling
50%
Dynamics
25%