Eastwood MP - Search Results

1

Gaussian split Ewald: A fast Ewald mesh method for molecular simulation.

Shan Y, Klepeis JL, Eastwood MP, Dror RO, Shaw DE. Shan Y, et al. Among authors: eastwood mp. J Chem Phys. 2005 Feb 1;122(5):54101. doi: 10.1063/1.1839571. J Chem Phys. 2005. PMID: 15740304

2

Accurate and efficient integration for molecular dynamics simulations at constant temperature and pressure.

Lippert RA, Predescu C, Ierardi DJ, Mackenzie KM, Eastwood MP, Dror RO, Shaw DE. Lippert RA, et al. Among authors: eastwood mp. J Chem Phys. 2013 Oct 28;139(16):164106. doi: 10.1063/1.4825247. J Chem Phys. 2013. PMID: 24182003

3

A common, avoidable source of error in molecular dynamics integrators.

Lippert RA, Bowers KJ, Dror RO, Eastwood MP, Gregersen BA, Klepeis JL, Kolossvary I, Shaw DE. Lippert RA, et al. Among authors: eastwood mp. J Chem Phys. 2007 Jan 28;126(4):046101. doi: 10.1063/1.2431176. J Chem Phys. 2007. PMID: 17286520 No abstract available.

4

Microsecond molecular dynamics simulation shows effect of slow loop dynamics on backbone amide order parameters of proteins.

Maragakis P, Lindorff-Larsen K, Eastwood MP, Dror RO, Klepeis JL, Arkin IT, Jensen MØ, Xu H, Trbovic N, Friesner RA, Palmer AG III, Shaw DE. Maragakis P, et al. Among authors: eastwood mp. J Phys Chem B. 2008 May 15;112(19):6155-8. doi: 10.1021/jp077018h. Epub 2008 Mar 1. J Phys Chem B. 2008. PMID: 18311962 Free PMC article.

5

Minimizing thermodynamic length to select intermediate states for free-energy calculations and replica-exchange simulations.

Shenfeld DK, Xu H, Eastwood MP, Dror RO, Shaw DE. Shenfeld DK, et al. Among authors: eastwood mp. Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Oct;80(4 Pt 2):046705. doi: 10.1103/PhysRevE.80.046705. Epub 2009 Oct 19. Phys Rev E Stat Nonlin Soft Matter Phys. 2009. PMID: 19905480

6

How does a drug molecule find its target binding site?

Shan Y, Kim ET, Eastwood MP, Dror RO, Seeliger MA, Shaw DE. Shan Y, et al. Among authors: eastwood mp. J Am Chem Soc. 2011 Jun 22;133(24):9181-3. doi: 10.1021/ja202726y. Epub 2011 May 13. J Am Chem Soc. 2011. PMID: 21545110 Free PMC article.

7

Refinement of protein structure homology models via long, all-atom molecular dynamics simulations.

Raval A, Piana S, Eastwood MP, Dror RO, Shaw DE. Raval A, et al. Among authors: eastwood mp. Proteins. 2012 Aug;80(8):2071-9. doi: 10.1002/prot.24098. Epub 2012 May 15. Proteins. 2012. PMID: 22513870

8

Equipartition and the Calculation of Temperature in Biomolecular Simulations.

Eastwood MP, Stafford KA, Lippert RA, Jensen MØ, Maragakis P, Predescu C, Dror RO, Shaw DE. Eastwood MP, et al. J Chem Theory Comput. 2010 Jul 13;6(7):2045-58. doi: 10.1021/ct9002916. J Chem Theory Comput. 2010. PMID: 26615934

9

Automated Event Detection and Activity Monitoring in Long Molecular Dynamics Simulations.

Wriggers W, Stafford KA, Shan Y, Piana S, Maragakis P, Lindorff-Larsen K, Miller PJ, Gullingsrud J, Rendleman CA, Eastwood MP, Dror RO, Shaw DE. Wriggers W, et al. Among authors: eastwood mp. J Chem Theory Comput. 2009 Oct 13;5(10):2595-605. doi: 10.1021/ct900229u. J Chem Theory Comput. 2009. PMID: 26631775

10

Mechanism of Na+/H+ antiporting.

Arkin IT, Xu H, Jensen MØ, Arbely E, Bennett ER, Bowers KJ, Chow E, Dror RO, Eastwood MP, Flitman-Tene R, Gregersen BA, Klepeis JL, Kolossváry I, Shan Y, Shaw DE. Arkin IT, et al. Among authors: eastwood mp. Science. 2007 Aug 10;317(5839):799-803. doi: 10.1126/science.1142824. Science. 2007. PMID: 17690293

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