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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