Zwier MC - Search Results

1

Direct observations of conformational distributions of intrinsically disordered p53 peptides using UV Raman and explicit solvent simulations.

Xiong K, Zwier MC, Myshakina NS, Burger VM, Asher SA, Chong LT. Xiong K, et al. Among authors: zwier mc. J Phys Chem A. 2011 Sep 1;115(34):9520-7. doi: 10.1021/jp112235d. Epub 2011 Apr 29. J Phys Chem A. 2011. PMID: 21528875 Free PMC article.

2

Reaching biological timescales with all-atom molecular dynamics simulations.

Zwier MC, Chong LT. Zwier MC, et al. Curr Opin Pharmacol. 2010 Dec;10(6):745-52. doi: 10.1016/j.coph.2010.09.008. Epub 2010 Oct 8. Curr Opin Pharmacol. 2010. PMID: 20934381 Review.

3

Simulations of the alternating access mechanism of the sodium symporter Mhp1.

Adelman JL, Dale AL, Zwier MC, Bhatt D, Chong LT, Zuckerman DM, Grabe M. Adelman JL, et al. Among authors: zwier mc. Biophys J. 2011 Nov 16;101(10):2399-407. doi: 10.1016/j.bpj.2011.09.061. Epub 2011 Nov 15. Biophys J. 2011. PMID: 22098738 Free PMC article.

4

Simultaneous Computation of Dynamical and Equilibrium Information Using a Weighted Ensemble of Trajectories.

Suárez E, Lettieri S, Zwier MC, Stringer CA, Subramanian SR, Chong LT, Zuckerman DM. Suárez E, et al. Among authors: zwier mc. J Chem Theory Comput. 2014 Jul 8;10(7):2658-2667. doi: 10.1021/ct401065r. Epub 2014 Mar 3. J Chem Theory Comput. 2014. PMID: 25246856 Free PMC article.

5

WESTPA: an interoperable, highly scalable software package for weighted ensemble simulation and analysis.

Zwier MC, Adelman JL, Kaus JW, Pratt AJ, Wong KF, Rego NB, Suárez E, Lettieri S, Wang DW, Grabe M, Zuckerman DM, Chong LT. Zwier MC, et al. J Chem Theory Comput. 2015 Feb 10;11(2):800-9. doi: 10.1021/ct5010615. J Chem Theory Comput. 2015. PMID: 26392815 Free PMC article.

6

Efficient Explicit-Solvent Molecular Dynamics Simulations of Molecular Association Kinetics: Methane/Methane, Na(+)/Cl(-), Methane/Benzene, and K(+)/18-Crown-6 Ether.

Zwier MC, Kaus JW, Chong LT. Zwier MC, et al. J Chem Theory Comput. 2011 Apr 12;7(4):1189-97. doi: 10.1021/ct100626x. Epub 2011 Feb 25. J Chem Theory Comput. 2011. PMID: 26606365

7

Efficient Atomistic Simulation of Pathways and Calculation of Rate Constants for a Protein-Peptide Binding Process: Application to the MDM2 Protein and an Intrinsically Disordered p53 Peptide.

Zwier MC, Pratt AJ, Adelman JL, Kaus JW, Zuckerman DM, Chong LT. Zwier MC, et al. J Phys Chem Lett. 2016 Sep 1;7(17):3440-5. doi: 10.1021/acs.jpclett.6b01502. Epub 2016 Aug 22. J Phys Chem Lett. 2016. PMID: 27532687 Free PMC article.

8

Flexibility vs Preorganization: Direct Comparison of Binding Kinetics for a Disordered Peptide and Its Exact Preorganized Analogues.

Saglam AS, Wang DW, Zwier MC, Chong LT. Saglam AS, et al. Among authors: zwier mc. J Phys Chem B. 2017 Nov 2;121(43):10046-10054. doi: 10.1021/acs.jpcb.7b08486. Epub 2017 Oct 20. J Phys Chem B. 2017. PMID: 28992700 Free PMC article.

9

A Suite of Tutorials for the WESTPA Rare-Events Sampling Software [Article v1.0].

Bogetti AT, Mostofian B, Dickson A, Pratt AJ, Saglam AS, Harrison PO, Adelman JL, Dudek M, Torrillo PA, DeGrave AJ, Adhikari U, Zwier MC, Zuckerman DM, Chong LT. Bogetti AT, et al. Among authors: zwier mc. Living J Comput Mol Sci. 2019;1(2):10607. doi: 10.33011/livecoms.1.2.10607. Epub 2019 Oct 4. Living J Comput Mol Sci. 2019. PMID: 32395705 Free PMC article.

10

WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications.

Russo JD, Zhang S, Leung JMG, Bogetti AT, Thompson JP, DeGrave AJ, Torrillo PA, Pratt AJ, Wong KF, Xia J, Copperman J, Adelman JL, Zwier MC, LeBard DN, Zuckerman DM, Chong LT. Russo JD, et al. Among authors: zwier mc. J Chem Theory Comput. 2022 Feb 8;18(2):638-649. doi: 10.1021/acs.jctc.1c01154. Epub 2022 Jan 19. J Chem Theory Comput. 2022. PMID: 35043623 Free PMC article.

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