Pavlova A - Search Results

1

Clarifying the role of sodium in the silica oligomerization reaction.

Pavlova A, Trinh TT, van Santen RA, Meijer EJ. Pavlova A, et al. Phys Chem Chem Phys. 2013 Jan 28;15(4):1123-9. doi: 10.1039/c2cp42436c. Phys Chem Chem Phys. 2013. PMID: 23223613

2

Understanding the role of water in aqueous ruthenium-catalyzed transfer hydrogenation of ketones.

Pavlova A, Meijer EJ. Pavlova A, et al. Chemphyschem. 2012 Oct 22;13(15):3492-6. doi: 10.1002/cphc.201200454. Epub 2012 Aug 27. Chemphyschem. 2012. PMID: 22927215

3

Joint neutron/molecular dynamics vibrational spectroscopy reveals softening of HIV-1 protease upon binding of a tight inhibitor.

Kneller DW, Gerlits O, Daemen LL, Pavlova A, Gumbart JC, Cheng Y, Kovalevsky A. Kneller DW, et al. Among authors: pavlova a. Phys Chem Chem Phys. 2022 Feb 9;24(6):3586-3597. doi: 10.1039/d1cp05487b. Phys Chem Chem Phys. 2022. PMID: 35089990 Free PMC article.

4

Parametrization of macrolide antibiotics using the force field toolkit.

Pavlova A, Gumbart JC. Pavlova A, et al. J Comput Chem. 2015 Oct 15;36(27):2052-63. doi: 10.1002/jcc.24043. Epub 2015 Aug 17. J Comput Chem. 2015. PMID: 26280362 Free PMC article.

5

Living on the edge: Simulations of bacterial outer-membrane proteins.

Pavlova A, Hwang H, Lundquist K, Balusek C, Gumbart JC. Pavlova A, et al. Biochim Biophys Acta. 2016 Jul;1858(7 Pt B):1753-9. doi: 10.1016/j.bbamem.2016.01.020. Epub 2016 Jan 28. Biochim Biophys Acta. 2016. PMID: 26826270 Free article. Review.

6

Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds.

Lee CT, Comer J, Herndon C, Leung N, Pavlova A, Swift RV, Tung C, Rowley CN, Amaro RE, Chipot C, Wang Y, Gumbart JC. Lee CT, et al. Among authors: pavlova a. J Chem Inf Model. 2016 Apr 25;56(4):721-33. doi: 10.1021/acs.jcim.6b00022. Epub 2016 Apr 14. J Chem Inf Model. 2016. PMID: 27043429 Free PMC article.

7

Redox-Driven Conformational Dynamics in a Photosystem-II-Inspired β-Hairpin Maquette Determined through Spectroscopy and Simulation.

Hwang H, McCaslin TG, Hazel A, Pagba CV, Nevin CM, Pavlova A, Barry BA, Gumbart JC. Hwang H, et al. Among authors: pavlova a. J Phys Chem B. 2017 Apr 20;121(15):3536-3545. doi: 10.1021/acs.jpcb.6b09481. Epub 2017 Feb 13. J Phys Chem B. 2017. PMID: 28145121

8

Toward the rational design of macrolide antibiotics to combat resistance.

Pavlova A, Parks JM, Oyelere AK, Gumbart JC. Pavlova A, et al. Chem Biol Drug Des. 2017 Nov;90(5):641-652. doi: 10.1111/cbdd.13004. Epub 2017 May 16. Chem Biol Drug Des. 2017. PMID: 28419786

9

Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations.

Pavlova A, Parks JM, Gumbart JC. Pavlova A, et al. J Chem Theory Comput. 2018 Feb 13;14(2):784-798. doi: 10.1021/acs.jctc.7b01236. Epub 2018 Feb 1. J Chem Theory Comput. 2018. PMID: 29334459 Free PMC article.

10

Accelerating Membrane Simulations with Hydrogen Mass Repartitioning.

Balusek C, Hwang H, Lau CH, Lundquist K, Hazel A, Pavlova A, Lynch DL, Reggio PH, Wang Y, Gumbart JC. Balusek C, et al. Among authors: pavlova a. J Chem Theory Comput. 2019 Aug 13;15(8):4673-4686. doi: 10.1021/acs.jctc.9b00160. Epub 2019 Jul 2. J Chem Theory Comput. 2019. PMID: 31265271 Free PMC article.

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