[ 1984 - 1989 ] [ 1990 - 1994 ] [ 1995 - 1999 ] [ 2000 - 2004 ] [ 2005 - 2009 ] [ 2010 - 2014 ]
[2015 - 2020]
- Chakravorty, D. K., Merz, K. M. (2015) Role of Substrate Dynamics in protein Prenylation Reactions Accounts of Chemical Research 48, 439-448
- Li, P., Song, F., Merz, K. M. (2015) Parameterization of Highly Charged Metal Ions Using the 12-6-4 LJ-type Nonbonded Model in Explicit Water Journal of Physical Chemistry B 119, 883–895
- Li, P., Song, F., Merz, K. M. (2015) Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model Journal of Chemical Theory and Computation in press
- Zheng, Z., Wang, T., Li, P., Merz, K. M. (2015) KECSA-Movable Type Implicit Solvation Model (KMTISM) Journal of Chemical Theory and Computation 11, 667–682
- Macomber, L., Minkara, M. S., Hausinger, R.P., Merz, K. M. (2015) Inhibition of Urease by Modification of a Cysteinyl Residue in the Flap Covering the Active Site Journal of Chemical Information and Modeling 55, 354–361
- Miao, Y., Merz, K. M. (2015) Acceleration of High Angular Momentum Electron Repulsion Integrals and Integral Derivatives on Graphics Processing Units Journal of Chemical Theory and Computation 11, 1449–1462.
- J. B. P. da Silva, J. B. P., Hallwass, F., da Silva, A. G., Moreira, D. R., Ramos, M. N., Espindola, J. W. P., de Oliveira, A. D. T., Brondani, D. J., Leite, A. C. L., Merz, K. M. (2015) Intermolecular interaction of thiosemicarbazone derivatives to solvents and a potential Aedes aegypti target Journal of Molecular Structure, 1093, 219–227.
- Pan, L.-L, Zheng, Z., Wang, T., Merz, K. M. (2105) A Free Energy Based Conformational Search Algorithm Using the “Movable Type” Sampling Method Journal of Chemical Theory and Computation, 11, 5853–5864.
- Ucisik, M. N., Merz, K. M. (2015) N‑Terminal Domain of the Cu(I)Binding Protein CusB In Encyclopedia of Inorganic and Bioinorganic Chemistry, John Wiley & Sons, Ltd., West Sussex, United Kingdom.
- Minkara, M. S., Weaver, M. N., Gorske, J., Bowers, C. R., Merz, K. M. (2015) Implementation of Protocols To Enable Doctoral Training in Physical and Computational Chemistry of a Blind Graduate Student Journal of Chemical Education, 92, 1280–1283.
- J. B. P. da Silva; D. M. do A.F. Navarro; A. G. da Silva; G. K. N. Santos; K. A. Dutra; D. R. Moreira; M. N. Ramos; J. W. P. Espíndola; A. D. T. de Oliveira; D. J. Brondani; A. C. L. Leite; M. Z. Hernandes; V. R.A. Pereira; L. F. da Rocha; M. C. A. B. de Castro; B. C. de Oliveira; Q. Land, 3, K. M. Merz Jr.(2015) Thiosemicarbazones as Aedes aegypti larvicidal European Journal of Medicinal Chemistry100, 162–175.
- Ucisik, M. N., Chakravorty, D. K., Merz, K. M. (2015) Models for the Metal Transfer Complex of the N-Terminal Region of CusB and CusF Biochemistry, 54, 4226–4235.
- Minkara, M. S., Weaver, M. N., Merz, K. M. (2015) Effect of 10.5 M Aqueous Urea on Helicobacter pylori Urease: A Molecular Dynamics Study Biochemistry, 54, 4121–4130.
- Chakravorty, D. K., Li, P., Tran, T. T., Bayse, C. A., Merz, K. M. (2016) Metal Ion Capture Mechanism of a Copper Metallochaperone Biochemistry, 55, 501–509.
- Bansal, N., Zheng, Z., Merz, K. M. (2106) Incorporation of side chain flexibility into protein binding pockets using MTflex, Bioorganic and Medicinal Chemistry 24, 4978–4987.
- Bansal, N., Zheng, Z., Cerutti, D.S., Merz, K. M. (2017) On the fly estimation of host–guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge Journal of Computer Aided Molecular Design, 31, 47-60.
- Li, P., Merz, K. M. (2017) Metal Ion Modeling Using Classical Mechanics Chemical Reviews, 117. 1564–1686.
- Yu, Z., Li, P., and Merz, K. M., Jr. (2017) Using Ligand-Induced Protein Chemical Shift Perturbations To Determine Protein-Ligand Structures, Biochemistry. 56, 2349-2362.