Rutgers Main | CIRC | Quantitative Biology   
-

New Publications

Cation–Anion Interactions within the Nucleic Acid Ion Atmosphere Revealed by Ion Counting

J. Am. Chem. Soc., (2015) 137, 14705-14715
DOI: 10.1021/jacs.5b08395 Download PDF

Competitive interaction of monovalent cations with DNA from 3D-RISM

Nucleic Acids Res., (2015) 43, 8405-8415
DOI: 10.1093/nar/gkv830 Download PDF

Determination of hepatitis delta virus ribozyme N(–1) nucleobase and functional group specificity using internal competition kinetics

Anal. Biochem., (2015) 483, 12-20
DOI: 10.1016/j.ab.2015.04.024 Download PDF

Assessment of Metal-Assisted Nucleophile Activation in the Hepatitis Delta Virus Ribozyme from Molecular Simulation and 3D-RISM

RNA, (2015) 21, 1-12
DOI: 10.1261/rna.051466.115 Download PDF

Nucleic acid reactivity: challenges for next-generation semiempirical quantum models

J. Comput. Chem., (2015) 36, 1370-1389
DOI: 10.1002/jcc.23933 Download PDF

Comparison of Structural, Thermodynamic, Kinetic and Mass Transport Properties of Mg2+ Models Commonly Used in Biomolecular Simulations

J. Comput. Chem., (2015) 36, 970-982
DOI: 10.1002/jcc.23881 Download PDF

Characterization of the three-dimensional free energy manifold for the uracil ribonucleoside from asynchronous replica exchange simulations

J. Chem. Theory Comput., (2015) 11, 373-377
DOI: 10.1021/ct500776j Download PDF

Interpretation of pH–Activity Profiles for Acid–Base Catalysis from Molecular Simulations

Biochemistry, (2015) 54, 1307-1313
DOI: 10.1021/bi5012833 Download PDF

Multipolar Ewald Methods. II. Applications Using a Quantum Mechanical Force Field

J. Chem. Theory Comput., (2015) 11, 451-461
DOI: 10.1021/ct500799g Download PDF

Pages