Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 9

1.

Development of Database Assisted Structure Identification (DASI) Methods for Nontargeted Metabolomics.

Menikarachchi LC, Dubey R, Hill DW, Brush DN, Grant DF.

Metabolites. 2016 May 31;6(2). pii: E17. doi: 10.3390/metabo6020017.

2.

Optimizing artificial neural network models for metabolomics and systems biology: an example using HPLC retention index data.

Hall LM, Hill DW, Menikarachchi LC, Chen MH, Hall LH, Grant DF.

Bioanalysis. 2015;7(8):939-55. doi: 10.4155/bio.15.1.

3.

In silico enzymatic synthesis of a 400,000 compound biochemical database for nontargeted metabolomics.

Menikarachchi LC, Hill DW, Hamdalla MA, Mandoiu II, Grant DF.

J Chem Inf Model. 2013 Sep 23;53(9):2483-92. doi: 10.1021/ci400368v. Epub 2013 Sep 12.

4.

Chemical structure identification in metabolomics: computational modeling of experimental features.

Menikarachchi LC, Hamdalla MA, Hill DW, Grant DF.

Comput Struct Biotechnol J. 2013 Mar 1;5:e201302005. doi: 10.5936/csbj.201302005. eCollection 2013. Review.

5.

MolFind: a software package enabling HPLC/MS-based identification of unknown chemical structures.

Menikarachchi LC, Cawley S, Hill DW, Hall LM, Hall L, Lai S, Wilder J, Grant DF.

Anal Chem. 2012 Nov 6;84(21):9388-94. doi: 10.1021/ac302048x. Epub 2012 Oct 23.

6.

An extrapolation method for computing protein solvation energies based on density fragmentation of a graphical surface tessellation.

Menikarachchi LC, Gascón JA.

J Mol Graph Model. 2011 Sep;30:38-45. doi: 10.1016/j.jmgm.2011.06.001. Epub 2011 Jun 13.

PMID:
21715202
7.
8.

QM/MM approaches in medicinal chemistry research.

Menikarachchi LC, Gascón JA.

Curr Top Med Chem. 2010;10(1):46-54. Review.

PMID:
19929827
9.

Optimization of cutting schemes for the evaluation of molecular electrostatic potentials in proteins via Moving-Domain QM/MM.

Menikarachchi LC, Gascón JA.

J Mol Model. 2008 Jun;14(6):479-87. doi: 10.1007/s00894-008-0306-z. Epub 2008 Apr 22.

PMID:
18427844

Supplemental Content

Loading ...
Support Center