Published in J Am Chem Soc on April 11, 2012
Functional significance of evolving protein sequence in dihydrofolate reductase from bacteria to humans. Proc Natl Acad Sci U S A (2013) 1.09
Probing the electrostatics of active site microenvironments along the catalytic cycle for Escherichia coli dihydrofolate reductase. J Am Chem Soc (2014) 1.07
Perspectives on electrostatics and conformational motions in enzyme catalysis. Acc Chem Res (2015) 0.94
Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates. Nat Chem (2013) 0.90
Atomistic design of microbial opsin-based blue-shifted optogenetics tools. Nat Commun (2015) 0.84
Interactions of oximino-substituted boronic acids and β-lactams with the CMY-2-derived extended-spectrum cephalosporinases CMY-30 and CMY-42. Antimicrob Agents Chemother (2012) 0.82
Recent advances in QM/MM free energy calculations using reference potentials. Biochim Biophys Acta (2014) 0.77
Discovery, Molecular Mechanisms, and Industrial Applications of Cold-Active Enzymes. Front Microbiol (2016) 0.77
Crystal structure of the channelrhodopsin light-gated cation channel. Nature (2012) 2.83
Molecular dynamics investigation of primary photoinduced events in the activation of rhodopsin. Biophys J (2002) 1.62
Thermophilic ATP synthase has a decamer c-ring: indication of noninteger 10:3 H+/ATP ratio and permissive elastic coupling. Proc Natl Acad Sci U S A (2004) 1.48
ATP hydrolysis in the betaTP and betaDP catalytic sites of F1-ATPase. Biophys J (2004) 1.29
On the mechanism of ATP hydrolysis in F1-ATPase. Biophys J (2003) 1.25
Critical role of a thiolate-quinone charge transfer complex and its adduct form in de novo disulfide bond generation by DsbB. Proc Natl Acad Sci U S A (2005) 1.21
A blue-shifted light-driven proton pump for neural silencing. J Biol Chem (2013) 0.89
Electronic coulombic coupling of excitation-energy transfer in xanthorhodopsin. J Am Chem Soc (2009) 0.87
Adenosine triphosphate hydrolysis mechanism in kinesin studied by combined quantum-mechanical/molecular-mechanical metadynamics simulations. J Am Chem Soc (2013) 0.86
Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution. J Chem Phys (2007) 0.83
Converting a light-driven proton pump into a light-gated proton channel. J Am Chem Soc (2015) 0.80
Key chemical factors of arginine finger catalysis of F1-ATPase clarified by an unnatural amino acid mutation. Biochemistry (2014) 0.80
Mechanism of efficient firefly bioluminescence via adiabatic transition state and seam of sloped conical intersection. J Am Chem Soc (2008) 0.78
Protein collective motions coupled to ligand migration in myoglobin. Biophys J (2010) 0.78
Facile catch and release of fullerenes using a photoresponsive molecular tube. J Am Chem Soc (2013) 0.78
A theoretical study on excited state double proton transfer reaction of a 7-azaindole dimer: an ab initio potential energy surface and its empirical valence bond model. Phys Chem Chem Phys (2011) 0.77
Theoretical study on excited states of bacteriochlorophyll a in solutions with density functional assessment. J Phys Chem B (2014) 0.75
The reaction mechanism of Claisen rearrangement obtained by transition state spectroscopy and single direct-dynamics trajectory. Molecules (2013) 0.75
Proton-transfer reactions in reaction center of photosynthetic bacteria Rhodobacter sphaeroides. J Phys Chem B (2009) 0.75