Jana Khandogin

发表

Constant pH molecular dynamics with proton tautomerism.

C. Brooks, Jana Khandogin, 2005, Biophysical journal.

Recent advances in implicit solvent-based methods for biomolecular simulations.

Charles L Brooks, Jianhan Chen, C. Brooks, 2008, Current opinion in structural biology.

Toward the accurate first-principles prediction of ionization equilibria in proteins.

Charles L Brooks, C. Brooks, Jana Khandogin, 2006, Biochemistry.

A density functional study of nuclear magnetic resonance spin–spin coupling constants in transition-metal systems

Jana Khandogin, T. Ziegler, 1999 .

Insights into the regioselectivity and RNA-binding affinity of HIV-1 nucleocapsid protein from linear-scaling quantum methods.

Darrin M York, Karin Musier-Forsyth, D. York, 2003, Journal of molecular biology.

Quantum descriptors for biological macromolecules from linear‐scaling electronic structure methods

Darrin M York, D. York, Jana Khandogin, 2004, Proteins.

A stable hyponitrite-bridged iron porphyrin complex.

D. Powell, Jana Khandogin, N. Xu, 2009, Journal of the American Chemical Society.

Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. Implementation.

Walter Thiel, Brent A. Gregersen, Darrin M York, 2005, The journal of physical chemistry. B.

Exploring atomistic details of pH-dependent peptide folding

Charles L Brooks, Jianhan Chen, C. Brooks, 2006, Proceedings of the National Academy of Sciences.

Electronic structure properties of solvated biomolecules: A quantum approach for macromolecular characterization

Darrin M. York, Jana Khandogin, Anguang Hu, 2000, J. Comput. Chem..

Folding intermediate in the villin headpiece domain arises from disruption of a N-terminal hydrogen-bonded network.

Charles L Brooks, C. Brooks, D. Raleigh, 2007, Journal of the American Chemical Society.

Evidence for a catalytic dyad in the active site of homocitrate synthase from Saccharomyces cerevisiae.

Paul F Cook, Jinghua Qian, Jana Khandogin, 2008, Biochemistry.

MODELING PROTONATION EQUILIBRIA IN BIOLOGICAL MACROMOLECULES

Jana Khandogin, 2009 .

Linking folding with aggregation in Alzheimer's β-amyloid peptides

Charles L Brooks, C. Brooks, Jana Khandogin, 2007, Proceedings of the National Academy of Sciences.

Chapter 1 Molecular Simulations of pH-Mediated Biological Processes

C. Brooks, Jana Khandogin, 2007 .

Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solution.

Walter Thiel, Brent A. Gregersen, Darrin M York, 2005, The journal of physical chemistry. B.

Quantum Mechanical Characterization of Nucleic Acids in Solution: A Linear-Scaling Study of Charge Fluctuations in DNA and RNA

D. York, Jana Khandogin, 2002 .