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Abbreviation : DAD
Long Form : donor-acceptor distance
No. Year Title Co-occurring Abbreviation
2020 The Soybean Lipoxygenase-Substrate Complex: Correlation between the Properties of Tunneling-Ready States and ENDOR-Detected Structures of Ground States. ENDOR, ES, LA, SLO, TRS
2019 Exploring PfDHFR reaction surface: A combined molecular dynamics and QM/MM analysis. DHF, MD, QM/MM, THF, wtPfDHFR
2019 Replication of the Enzymatic Temperature Dependency of the Primary Hydride Kinetic Isotope Effects in Solution: Caused by the Protein-Controlled Rigidity of the Donor-Acceptor Centers? KIEs, PRC, TRS
2018 Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling. GNMT, KIEs
2018 Understanding Biological Hydrogen Transfer Through the Lens of Temperature Dependent Kinetic Isotope Effects. HAT, KIEs, SLO
2017 13C ENDOR Spectroscopy of Lipoxygenase-Substrate Complexes Reveals the Structural Basis for C-H Activation by Tunneling. SLO
2016 Computational Replication of the Primary Isotope Dependence of Secondary Kinetic Isotope Effects in Solution Hydride-Transfer Reactions: Supporting the Isotopically Different Tunneling Ready State Conformations. TRS
2015 Free energy simulations of active-site mutants of dihydrofolate reductase. DHFR, KIEs, QM/MM
2015 Steric effects on the primary isotope dependence of secondary kinetic isotope effects in hydride transfer reactions in solution: caused by the isotopically different tunneling ready state conformations? TRSs
10  2014 Computational replication of the abnormal secondary kinetic isotope effects in a hydride transfer reaction in solution with a motion assisted H-tunneling model. TRSs
11  2014 Dynamics of the active site architecture in plant-type ferredoxin-NADP(+) reductases catalytic complexes. DT, HT
12  2012 Collective Reaction Coordinate for Hybrid Quantum and Molecular Mechanics Simulations: A Case Study of the Hydride Transfer in Dihydrofolate Reductase. ecDHFR, PMF, QM/MM
13  2012 Effects of the donor-acceptor distance and dynamics on hydride tunneling in the dihydrofolate reductase catalyzed reaction. DHFR, KIEs, MD
14  2012 Momentum Distribution as a Fingerprint of Quantum Delocalization in Enzymatic Reactions: Open-Chain Path-Integral Simulations of Model Systems and the Hydride Transfer in Dihydrofolate Reductase. DHFR, NADPH, RS, TS