Weaver MN - Search Results

1

Molecular Dynamics Study of Helicobacter pylori Urease.

Minkara MS, Ucisik MN, Weaver MN, Merz KM Jr. Minkara MS, et al. Among authors: weaver mn. J Chem Theory Comput. 2014 May 13;10(5):1852-1862. doi: 10.1021/ct5000023. Epub 2014 Mar 25. J Chem Theory Comput. 2014. PMID: 24839409 Free PMC article.

2

Structural Survey of Zinc Containing Proteins and the Development of the Zinc AMBER Force Field (ZAFF).

Peters MB, Yang Y, Wang B, Füsti-Molnár L, Weaver MN, Merz KM Jr. Peters MB, et al. Among authors: weaver mn. J Chem Theory Comput. 2010 Sep 14;6(9):2935-2947. doi: 10.1021/ct1002626. J Chem Theory Comput. 2010. PMID: 20856692 Free PMC article.

3

Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods.

Weaver MN, Merz KM Jr, Ma D, Kim HJ, Gagliardi L. Weaver MN, et al. J Chem Theory Comput. 2013 Dec 10;9(12):10.1021/ct400856g. doi: 10.1021/ct400856g. J Chem Theory Comput. 2013. PMID: 24409106 Free PMC article.

4

Effect of 10.5 M Aqueous Urea on Helicobacter pylori Urease: A Molecular Dynamics Study.

Minkara MS, Weaver MN, Merz KM Jr. Minkara MS, et al. Among authors: weaver mn. Biochemistry. 2015 Jul 7;54(26):4121-30. doi: 10.1021/acs.biochem.5b00078. Epub 2015 Jun 23. Biochemistry. 2015. PMID: 26057619

5

Assessment of the CCSD and CCSD(T) coupled-cluster methods in calculating heats of formation for Zn complexes.

Weaver MN, Yang Y, Merz KM Jr. Weaver MN, et al. J Phys Chem A. 2009 Sep 17;113(37):10081-8. doi: 10.1021/jp904241v. J Phys Chem A. 2009. PMID: 19691272 Free PMC article.

6

Assessment of the CCSD and CCSD(T) Coupled-Cluster Methods in Calculating Heats of Formation for Cu Complexes.

Weaver MN, Merz KM Jr. Weaver MN, et al. Mol Phys. 2009 Jan 1;107(8-12):1251-1259. doi: 10.1080/00268970902953596. Mol Phys. 2009. PMID: 20556234 Free PMC article.

7

Implementation of Protocols To Enable Doctoral Training in Physical and Computational Chemistry of a Blind Graduate Student.

Minkara MS, Weaver MN, Gorske J, Bowers CR, Merz KM Jr. Minkara MS, et al. Among authors: weaver mn. J Chem Educ. 2015 Aug 11;92(8):1280-1283. doi: 10.1021/ed5009552. J Chem Educ. 2015. PMID: 26300560 Free PMC article.

8

Assessment of the "6-31+G** + LANL2DZ" mixed basis set coupled with density functional theory methods and the effective core potential: prediction of heats of formation and ionization potentials for first-row-transition-metal complexes.

Yang Y, Weaver MN, Merz KM Jr. Yang Y, et al. Among authors: weaver mn. J Phys Chem A. 2009 Sep 10;113(36):9843-51. doi: 10.1021/jp807643p. J Phys Chem A. 2009. PMID: 19691271 Free PMC article.

9

Three-chromophore excited-state mixed valence.

Hoekstra RM, Dibrell MM, Weaver MN, Nelsen SF, Zink JI. Hoekstra RM, et al. Among authors: weaver mn. J Phys Chem A. 2009 Jan 15;113(2):456-63. doi: 10.1021/jp807940h. J Phys Chem A. 2009. PMID: 19102623

10

Tuning aryl, hydrazine radical cation electronic interactions using substituent effects.

Valverde-Aguilar G, Wang X, Plummer E, Lockard JV, Zink JI, Luo Y, Weaver MN, Nelsen SF. Valverde-Aguilar G, et al. Among authors: weaver mn. J Phys Chem A. 2008 Aug 14;112(32):7332-41. doi: 10.1021/jp7120005. Epub 2008 Jul 23. J Phys Chem A. 2008. PMID: 18646735

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