KMap
Publications (49)
Recent
- Atomistic description of the relationshibetween protein dynamics and catalysis with transition path sampling
2023
- Method for Identifying Common Features in Reactive Trajectories of a Transition Path Sampling Ensemble
2022
- Connecting Conformational Motions to Rapid Dynamics in Human Purine Nucleoside Phosphorylase
2022
- Inverse heavy enzyme isotope effects in methylthioadenosine nucleosidases
2021
- Linking Protein Dynamics to Enzyme Catalysis
2020
- Role of protein motions in catalysis by Formate Dehydrogenase
2020
- Optimization of the turnover in artificial enzymes via directed evolution results in the coupling of protein dynamics to chemistry
2019
- Inverse enzyme isotope effects in human purine nucleoside phosphorylase with heavy asparagine labels
2018
- Incorporating Fast Protein Dynamics into Enzyme Design: A Proposed Mutant Aromatic Amine Dehydrogenase
2017
- Electric Fields and Fast Protein Dynamics in Enzymes
2017
- Catalytic-site design for inverse heavy-enzyme isotope effects in human purine nucleoside phosphorylase
2017
- Modulating enzyme catalysis through mutations designed to alter rapid protein dynamics
2016
- Phase Space Bottlenecks in Enzymatic Reactions
2016
- Another look at the mechanisms of hydride transfer enzymes with quantum and classical transition path sampling
2015
- Enzyme homologues have distinct reaction paths through their transition states
2015
- Hydride Transfer in DHFR by Transition Path Sampling, Kinetic Isotope Effects and Heavy Enzyme Studies
2015
- Mass modulation of protein dynamics associated with barrier crossing in purine nucleoside phosphorylase
2012
- Barrier crossing in dihydrofolate reductase does not involve a rate-promoting vibration
2012
- Protein dynamics and enzymatic chemical barrier passage
2011
- The promoting vibration in human heart lactate dehydrogenase is a preferred vibrational channel
2011
- Comment on “Toward identification of the reaction coordinate directly from the transition state ensemble using the kernel PCA method”
2011
- Slow conformational motions that favor sub-picosecond motions important for catalysis
2010
- Approximate inclusion of quantum effects in transition path sampling
2009
- The stochastic separatrix and the reaction coordinate for complex systems
2009
- New mixed quantum∕ semiclassical propagation method
2007
- Computational and theoretical methods to explore the relation between enzyme dynamics and catalysis
2006
- Insight into catalytically relevant correlated motions in human purine nucleoside phosphorylase
2006
- Effect of enzyme dynamics on catalytic activity
2006
- Transition path sampling study of classical rate-promoting vibrations
2004
- Promoting vibrations in human purine nucleoside phosphorylase. A molecular dynamics and hybrid quantum mechanical/molecular mechanical study
2004
- Langevin equation in momentum space
2003
- Low-frequency collective motions in proteins
2003
- Barrier passage and protein dynamics in enzymatically catalyzed reactions
2002
- Proton transfer in condensed phases: beyond the quantum Kramers paradigm
2002
- Internal enzyme motions as a source of catalytic activity: rate-promoting vibrations and hydrogen tunneling
2001
- Harmonic collective modes in atomic liquids
2001
- Nonequilibrium solvation and the quantum Kramers problem: proton transfer in aqueous glycine
2001
- Quantum proton transfer with spatially dependent friction: Phenol-amine in methyl chloride
1999
- A molecular dynamics quantum Kramers study of proton transfer in solution
1999
- Temperature dependent spectral densities and quantum activated rate theory
1998
- Activated chemistry in the presence of a strongly symmetrically coupled vibration
1998
- Proton transfer in benzoic acid crystals: Another look using quantum operator theory
1998
- Large kinetic isotope effects in enzymatic proton transfer and the role of substrate oscillations
1997
- Nonadiabatic effects in a method that combines classical and quantum mechanics
1996
- Large-U cluster-Hamiltonian expansion of the Hubbard model
1996
- Vibrational energy transfer in linear hydrocarbon chains: new quantum results
1995
- Magnetoplasmons and cyclotron resonance in disordered two-dimensional electronic systems
1992
- Nuclear-spin relaxation and spin-wave collective modes in a disordered two-dimensional electron gas
1991
- Collective oscillations in a disordered two-dimensional electron gas at strong magnetic fields
1990
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