Panteva MT - Search Results

1

A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.

Giese TJ, Chen H, Dissanayake T, Giambaşu GM, Heldenbrand H, Huang M, Kuechler ER, Lee TS, Panteva MT, Radak BK, York DM. Giese TJ, et al. Among authors: panteva mt. J Chem Theory Comput. 2013 Mar 12;9(3):1417-1427. doi: 10.1021/ct3010134. J Chem Theory Comput. 2013. PMID: 23814506 Free PMC article.

2

Multipolar Ewald methods, 1: theory, accuracy, and performance.

Giese TJ, Panteva MT, Chen H, York DM. Giese TJ, et al. Among authors: panteva mt. J Chem Theory Comput. 2015 Feb 10;11(2):436-50. doi: 10.1021/ct5007983. J Chem Theory Comput. 2015. PMID: 25691829 Free PMC article.

3

Multipolar Ewald methods, 2: applications using a quantum mechanical force field.

Giese TJ, Panteva MT, Chen H, York DM. Giese TJ, et al. Among authors: panteva mt. J Chem Theory Comput. 2015 Feb 10;11(2):451-61. doi: 10.1021/ct500799g. J Chem Theory Comput. 2015. PMID: 25691830 Free PMC article.

4

Multiscale methods for computational RNA enzymology.

Panteva MT, Dissanayake T, Chen H, Radak BK, Kuechler ER, Giambaşu GM, Lee TS, York DM. Panteva MT, et al. Methods Enzymol. 2015;553:335-74. doi: 10.1016/bs.mie.2014.10.064. Epub 2015 Jan 22. Methods Enzymol. 2015. PMID: 25726472 Free PMC article.

5

Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg(2+) ion models commonly used in biomolecular simulations.

Panteva MT, Giambaşu GM, York DM. Panteva MT, et al. J Comput Chem. 2015 May 15;36(13):970-82. doi: 10.1002/jcc.23881. Epub 2015 Mar 4. J Comput Chem. 2015. PMID: 25736394 Free PMC article.

6

Force Field for Mg(2+), Mn(2+), Zn(2+), and Cd(2+) Ions That Have Balanced Interactions with Nucleic Acids.

Panteva MT, Giambaşu GM, York DM. Panteva MT, et al. J Phys Chem B. 2015 Dec 17;119(50):15460-70. doi: 10.1021/acs.jpcb.5b10423. Epub 2015 Dec 3. J Phys Chem B. 2015. PMID: 26583536 Free PMC article.

7

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

Giambaşu GM, Gebala MK, Panteva MT, Luchko T, Case DA, York DM. Giambaşu GM, et al. Among authors: panteva mt. Nucleic Acids Res. 2015 Sep 30;43(17):8405-15. doi: 10.1093/nar/gkv830. Epub 2015 Aug 24. Nucleic Acids Res. 2015. PMID: 26304542 Free PMC article.

8

Direct observations of shifts in the β-sheet register of a protein-peptide complex using explicit solvent simulations.

Panteva MT, Salari R, Bhattacharjee M, Chong LT. Panteva MT, et al. Biophys J. 2011 May 4;100(9):L50-2. doi: 10.1016/j.bpj.2011.03.035. Biophys J. 2011. PMID: 21539773 Free PMC article.

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