Publications

 [ 1984 - 1989 ]    [ 1990 - 1994 ]    [ 1995 - 1999 ]    [ 2000 - 2004 ]    [ 2005 - 2009 ]    [ 2010 - 2014 ] 
[ 2015 - 2020 ]   [ 2021 - 2025 ]

1990 - 1994

• Besler, B. H., Merz, K. M., and Kollman, P. A. (1990) ATOMIC CHARGES DERIVED FROM SEMIEMPIRICAL METHODS, Journal of Computational Chemistry 11, 431-439. 
• Kollman, P. A., and Merz, K. M. (1990) COMPUTER MODELING OF THE INTERACTIONS OF COMPLEX-MOLECULES, Accounts of Chemical Research 23, 246-252. 
• Merz, K. M. (1990) INSIGHTS INTO THE FUNCTION OF THE ZINC HYDROXIDE-THR199-GLU106 HYDROGEN-BONDING NETWORK IN CARBONIC-ANHYDRASES, Journal of Molecular Biology 214, 799-802. 
• Merz, K. M. (1990) GAS-PHASE AND SOLUTION-PHASE POTENTIAL-ENERGY SURFACES FOR CO2+NH2O(N=1,2), Journal of the American Chemical Society 112, 7973-7980. 
•  Merz, K. M. (1991) CO2 binding to human carbonic anhydrase II, Journal of the American Chemical Society 113, 406-411. 
•  Merz, K. M., Murcko, M. A., and Kollman, P. A. (1991) Inhibition of carbonic anhydrase, Journal of the American Chemical Society 113, 4484-4490. 
•  Merz, K. M. (1991) DETERMINATION OF PKAS OF IONIZABLE GROUPS IN PROTEINS - THE PKA OF GLU-7 AND GLU-35 IN HEN EGG-WHITE LYSOZYME AND GLU-106 IN HUMAN CARBONIC ANHYDRASE-II, Journal of the American Chemical Society 113, 3572-3575. 
•  Kuyper, L. F., Hunter, R. N., Ashton, D., Merz, K. M., and Kollman, P. A. (1991) FREE-ENERGY CALCULATIONS ON THE RELATIVE SOLVATION FREE-ENERGIES OF BENZENE, ANISOLE, AND 1,2,3-TRIMETHOXYBENZENE - THEORETICAL AND EXPERIMENTAL-ANALYSIS OF AROMATIC METHOXY SOLVATION, Journal of Physical Chemistry 95, 6661-6666. 
•  Hoops, S. C., Anderson, K. W., and Merz, K. M. (1991) FORCE-FIELD DESIGN FOR METALLOPROTEINS, Journal of the American Chemical Society 113, 8262-8270. 
•  Peng, Z., and Merz, K. M. (1992) THE GAS-PHASE AND SOLUTION-PHASE FREE-ENERGY SURFACES FOR CO2 + OH- - HCO3, Journal of the American Chemical Society 114, 2733-2734. 
•  Merz, K. M. (1992) ANALYSIS OF A LARGE DATA-BASE OF ELECTROSTATIC POTENTIAL DERIVED ATOMIC CHARGES, Journal of Computational Chemistry 13, 749-767. 
•  Zheng, Y. J., Legrand, S. M., and Merz, K. M. (1992) CONFORMATIONAL PREFERENCES FOR HYDROXYL-GROUPS IN SUBSTITUTED TETRAHYDROPYRANS, Journal of Computational Chemistry 13, 772-791. 
•  Damodaran, K. V., Merz, K. M., and Gaber, B. P. (1992) STRUCTURE AND DYNAMICS OF THE DILAUROYLPHOSPHATIDYLETHANOLAMINE LIPID BILAYER, Biochemistry 31, 7656-7664. 
•  Marrone, T. J., and Merz, K. M. (1992) MOLECULAR RECOGNITION OF POTASSIUM-ION BY THE NATURALLY-OCCURRING ANTIBIOTIC IONOPHORE NONACTIN, Journal of the American Chemical Society 114, 7542-7549. 
•  Zheng, Y. J., and Merz, K. M. (1992) STUDY OF HYDROGEN-BONDING INTERACTIONS RELEVANT TO BIOMOLECULAR STRUCTURE AND FUNCTION, Journal of Computational Chemistry 13, 1151-1169. 
•  Zheng, Y. J., and Merz, K. M. (1992) MECHANISM OF THE HUMAN CARBONIC ANHYDRASE-II CATALYZED HYDRATION OF CARBON-DIOXIDE, Journal of the American Chemical Society 114, 10498-10507. 
•  Hartsough, D. S., and Merz, K. M. (1992) PROTEIN FLEXIBILITY IN AQUEOUS AND NONAQUEOUS SOLUTIONS, Journal of the American Chemical Society 114, 10113-10116. 
•  Legrand, S. M., and Merz, K. M. (1993) THE APPLICATION OF THE GENETIC ALGORITHM TO THE MINIMIZATION OF POTENTIAL-ENERGY FUNCTIONS, Journal of Global Optimization 3, 49-66. 
•  Legrand, S. M., and Merz, K. M. (1993) RAPID APPROXIMATION TO MOLECULAR-SURFACE AREA VIA THE USE OF BOOLEAN LOGIC AND LOOK-UP TABLES, Journal of Computational Chemistry 14, 349-352. 
•  Merz, K. M., and Scott, L. T. (1993) THE C6H6 POTENTIAL-ENERGY SURFACE - AUTOMERIZATION OF BENZENE, Journal of the Chemical Society-Chemical Communications, 412-414. 
•  Damodaran, K. V., and Merz, K. M. (1993) HEAD GROUP WATER INTERACTIONS IN LIPID BILAYERS - A COMPARISON BETWEEN DMPC-BASED AND DLPE-BASED LIPID BILAYERS, Langmuir 9, 1179-1183. 
•  Marrone, T. J., and Merz, K. M. (1993) TRANSFERABILITY OF ION MODELS, Journal of Physical Chemistry 97, 6524-6529. 
•  Peng, Z., and Merz, K. M. (1993) THEORETICAL INVESTIGATION OF THE CO2+OH-- HCO3- REACTION IN THE GAS AND AQUEOUS PHASES, Journal of the American Chemical Society 115, 9640-9647.
•  Hartsough, D. S., and Merz, K. M. (1993) PROTEIN DYNAMICS AND SOLVATION IN AQUEOUS AND NONAQUEOUS ENVIRONMENTS, Journal of the American Chemical Society 115, 6529-6537. 
•  Peng, Z., Merz, K. M., and Banci, L. (1993) BINDING OF CYANIDE, CYANATE, AND THIOCYANATE TO HUMAN CARBONIC ANHYDRASE-II, Proteins-Structure Function and Genetics 17, 203-216. 
•  Zheng, Y. J., Merz, K. M., and Farber, G. K. (1993) THEORETICAL-EXAMINATION OF THE MECHANISM OF ALDOSE KETOSE ISOMERIZATION, Protein Engineering 6, 479-484.
•  Stanton, R. V., Hartsough, D. S., and Merz, K. M. (1993) CALCULATION OF SOLVATION FREE-ENERGIES USING A DENSITY FUNCTIONAL/MOLECULAR DYNAMICS COUPLED POTENTIAL, Journal of Physical Chemistry 97, 11868-11870.
•  R. V. Stanton; K. M. Merz, Jr.  Rapid Electrostatic Potential Evaluation, QCPE Bull. 1993, 13, 50-53. 
•  Merz, K. M. (1993) COMPUTER-SIMULATION OF ENZYMATIC-REACTIONS, Current Opinion in Structural Biology 3, 234-240. 
•  Stanton, R. V., and Merz, K. M. (1994) DENSITY-FUNCTIONAL TRANSITION-STATES OF ORGANIC AND ORGANOMETALLIC REACTIONS, Journal of Chemical Physics 100, 434-443.  
• Marrone, T. J., Hartsough, D. S., and Merz, K. M. (1994) DETERMINATION OF ATOMIC CHARGES INCLUDING SOLVATION AND CONFORMATIONAL EFFECTS, Journal of Physical Chemistry 98, 1341-1343. 
• Damodaran, K. V., and Merz, K. M. (1994) A COMPARISON OF DMPC-BASED AND DLPE-BASED LIPID BILAYERS, Biophysical Journal 66, 1076-1087. 
• Glennon, T. M., Zheng, Y. J., Legrand, S. M., Shutzberg, B. A., and Merz, K. M. (1994) A FORCE-FIELD FOR MONOSACCHARIDES AND (1- 4)-LINKED POLYSACCHARIDES, Journal of Computational Chemistry 15, 1019-1040. 
•  Stanton, R. V., and Merz, K. M. (1994) DENSITY-FUNCTIONAL STUDY OF SYMMETRICAL PROTON TRANSFERS, Journal of Chemical Physics 101, 6658-6665.
•  Legrand, S. M., and Merz, K. M. (1994) THE GENETIC ALGORITHM AND THE CONFORMATIONAL SEARCH OF POLYPEPTIDES AND PROTEINS, Molecular Simulation 13, 299-320.