Levy RM - Search Results

1

Locally weighted histogram analysis and stochastic solution for large-scale multi-state free energy estimation.

Tan Z, Xia J, Zhang BW, Levy RM. Tan Z, et al. Among authors: levy rm. J Chem Phys. 2016 Jan 21;144(3):034107. doi: 10.1063/1.4939768. J Chem Phys. 2016. PMID: 26801020 Free PMC article.

2

On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute-solvent interaction energy.

Levy RM, Zhang LY, Gallicchio E, Felts AK. Levy RM, et al. J Am Chem Soc. 2003 Aug 6;125(31):9523-30. doi: 10.1021/ja029833a. J Am Chem Soc. 2003. PMID: 12889983

3

Temperature weighted histogram analysis method, replica exchange, and transition paths.

Gallicchio E, Andrec M, Felts AK, Levy RM. Gallicchio E, et al. Among authors: levy rm. J Phys Chem B. 2005 Apr 14;109(14):6722-31. doi: 10.1021/jp045294f. J Phys Chem B. 2005. PMID: 16851756

4

The Binding Energy Distribution Analysis Method (BEDAM) for the Estimation of Protein-Ligand Binding Affinities.

Gallicchio E, Lapelosa M, Levy RM. Gallicchio E, et al. Among authors: levy rm. J Chem Theory Comput. 2010 Sep 14;6(9):2961-2977. doi: 10.1021/ct1002913. J Chem Theory Comput. 2010. PMID: 21116484 Free PMC article.

5

Insights into the dynamics of HIV-1 protease: a kinetic network model constructed from atomistic simulations.

Deng NJ, Zheng W, Gallicchio E, Levy RM. Deng NJ, et al. Among authors: levy rm. J Am Chem Soc. 2011 Jun 22;133(24):9387-94. doi: 10.1021/ja2008032. Epub 2011 May 25. J Am Chem Soc. 2011. PMID: 21561098 Free PMC article.

6

Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations.

Lapelosa M, Gallicchio E, Levy RM. Lapelosa M, et al. Among authors: levy rm. J Chem Theory Comput. 2012 Jan 10;8(1):47-60. doi: 10.1021/ct200684b. J Chem Theory Comput. 2012. PMID: 22368530 Free PMC article.

7

Theory of binless multi-state free energy estimation with applications to protein-ligand binding.

Tan Z, Gallicchio E, Lapelosa M, Levy RM. Tan Z, et al. Among authors: levy rm. J Chem Phys. 2012 Apr 14;136(14):144102. doi: 10.1063/1.3701175. J Chem Phys. 2012. PMID: 22502496 Free PMC article.

8

NMR relaxation in proteins with fast internal motions and slow conformational exchange: model-free framework and Markov state simulations.

Xia J, Deng NJ, Levy RM. Xia J, et al. Among authors: levy rm. J Phys Chem B. 2013 Jun 6;117(22):6625-34. doi: 10.1021/jp400797y. Epub 2013 May 28. J Phys Chem B. 2013. PMID: 23638941 Free PMC article.

9

Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge.

Gallicchio E, Deng N, He P, Wickstrom L, Perryman AL, Santiago DN, Forli S, Olson AJ, Levy RM. Gallicchio E, et al. Among authors: levy rm. J Comput Aided Mol Des. 2014 Apr;28(4):475-90. doi: 10.1007/s10822-014-9711-9. Epub 2014 Feb 7. J Comput Aided Mol Des. 2014. PMID: 24504704 Free PMC article.

10

Molecular dynamics of the proline switch and its role in Crk signaling.

Xia J, Levy RM. Xia J, et al. Among authors: levy rm. J Phys Chem B. 2014 May 1;118(17):4535-45. doi: 10.1021/jp5013297. Epub 2014 Apr 16. J Phys Chem B. 2014. PMID: 24702481 Free PMC article.

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