Jain A - Search Results

1

Folding of small proteins using constrained molecular dynamics.

Balaraman GS, Park IH, Jain A, Vaidehi N. Balaraman GS, et al. Among authors: jain a. J Phys Chem B. 2011 Jun 16;115(23):7588-96. doi: 10.1021/jp200414z. Epub 2011 May 18. J Phys Chem B. 2011. PMID: 21591767 Free PMC article.

2

Structure refinement of protein low resolution models using the GNEIMO constrained dynamics method.

Park IH, Gangupomu V, Wagner J, Jain A, Vaidehi N. Park IH, et al. Among authors: jain a. J Phys Chem B. 2012 Mar 1;116(8):2365-75. doi: 10.1021/jp209657n. Epub 2012 Feb 16. J Phys Chem B. 2012. PMID: 22260550 Free PMC article.

3

Equipartition Principle for Internal Coordinate Molecular Dynamics.

Jain A, Park IH, Vaidehi N. Jain A, et al. J Chem Theory Comput. 2012 Aug 14;8(8):2581-2587. doi: 10.1021/ct3002046. Epub 2012 Jul 5. J Chem Theory Comput. 2012. PMID: 23341754 Free PMC article.

4

Advanced techniques for constrained internal coordinate molecular dynamics.

Wagner JR, Balaraman GS, Niesen MJ, Larsen AB, Jain A, Vaidehi N. Wagner JR, et al. Among authors: jain a. J Comput Chem. 2013 Apr 30;34(11):904-14. doi: 10.1002/jcc.23200. Epub 2013 Jan 23. J Comput Chem. 2013. PMID: 23345138 Free PMC article.

5

Mapping conformational dynamics of proteins using torsional dynamics simulations.

Gangupomu VK, Wagner JR, Park IH, Jain A, Vaidehi N. Gangupomu VK, et al. Among authors: jain a. Biophys J. 2013 May 7;104(9):1999-2008. doi: 10.1016/j.bpj.2013.01.050. Biophys J. 2013. PMID: 23663843 Free PMC article.

6

Protein structure refinement of CASP target proteins using GNEIMO torsional dynamics method.

Larsen AB, Wagner JR, Jain A, Vaidehi N. Larsen AB, et al. Among authors: jain a. J Chem Inf Model. 2014 Feb 24;54(2):508-17. doi: 10.1021/ci400484c. Epub 2014 Jan 16. J Chem Inf Model. 2014. PMID: 24397429 Free PMC article.

7

GneimoSim: a modular internal coordinates molecular dynamics simulation package.

Larsen AB, Wagner JR, Kandel S, Salomon-Ferrer R, Vaidehi N, Jain A. Larsen AB, et al. Among authors: jain a. J Comput Chem. 2014 Dec 5;35(31):2245-55. doi: 10.1002/jcc.23743. Epub 2014 Sep 27. J Comput Chem. 2014. PMID: 25263538 Free PMC article.

8

Internal coordinate molecular dynamics: a foundation for multiscale dynamics.

Vaidehi N, Jain A. Vaidehi N, et al. Among authors: jain a. J Phys Chem B. 2015 Jan 29;119(4):1233-42. doi: 10.1021/jp509136y. Epub 2015 Jan 6. J Phys Chem B. 2015. PMID: 25517406 Free PMC article.

9

Overcoming potential energy distortions in constrained internal coordinate molecular dynamics simulations.

Kandel S, Salomon-Ferrer R, Larsen AB, Jain A, Vaidehi N. Kandel S, et al. Among authors: jain a. J Chem Phys. 2016 Jan 28;144(4):044112. doi: 10.1063/1.4939532. J Chem Phys. 2016. PMID: 26827207 Free PMC article.

10

Fixman compensating potential for general branched molecules.

Jain A, Kandel S, Wagner J, Larsen A, Vaidehi N. Jain A, et al. J Chem Phys. 2013 Dec 28;139(24):244103. doi: 10.1063/1.4851315. J Chem Phys. 2013. PMID: 24387353 Free PMC article.

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