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New Publications

Specific reaction parametrization of the AM1/d Hamiltonian for phosphoryl transfer reactions: H, O, and P atoms

J. Chem. Theory Comput., (2007) 3, 486-504
DOI: 10.1021/ct6002466 Download PDF

CHARMM force field parameters for simulation of reactive intermediates in native and thio-substituted ribozymes

J. Comput. Chem., (2007) 28, 495-507
DOI: 10.1002/jcc.20474 Download PDF

Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1

J. Phys. Chem. B., (2006) 110, 24708-24719
DOI: 10.1021/jp066263i Download PDF

Transesterification thio effects of phosphate diesters: free energy barriers and kinetic and equilibrium isotope effects from density-functional theory

Biochemistry, (2006) 45, 10043-10053
DOI: 10.1021/bi060869f Download PDF

Nucleophilic attack on phosphate diesters: a density functional study of in-line reactivity in dianionic, monoanionic, and neutral systems

J. Phys. Chem. B., (2006) 110, 11525-11539
DOI: 10.1021/jp0603942 Download PDF

Normal modes of redox-active tyrosine: conformation dependence and comparison to experiment

J. Phys. Chem. B, (2006) 110, 10970-10981
DOI: 10.1021/jp061503f Download PDF

Multi-level and density functional electronic structure calculations of proton affinities and gas-phase basicities involved in biological phosphoryl transfer

J. Phys. Chem. A, (2006) 110, 7910797
DOI: 10.1021/jp054360q Download PDF

A charge-scaling implementation of the variational electrostatic projection method

J. Comput. Chem., (2006) 27, 103-115
DOI: 10.1002/jcc.20318 Download PDF

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