Abstract

Public Health Relevance

The task of designing new pharmaceuticals can be aided by a computer-assisted model of enzyme mechanism that would be easy to use. A program to do this, MOPAC2012, already exists, but currently it is only being used by expert computational chemists. The objective is to modify the MOPAC2012 program and its documentation to make it suitable for use by experimentalists.

  Funding Agency

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Small Business Innovation Research Grants (SBIR) - Phase II (R44)
Project #
4R44GM108085-02
Application #
8931348
Study Section
Special Emphasis Panel (ZRG1-IMST-G (10))
Program Officer
Anderson, Vernon
Project Start
2014-06-01
Project End
2016-11-30
Budget Start
2014-12-01
Budget End
2015-11-30
Support Year
2
Fiscal Year
2015
Total Cost
$223,797
Indirect Cost

  Institution

Name
Stewart Computational Chemistry
Department
Type
DUNS #
807442991
City
Colorado Springs
State
CO
Country
United States
Zip Code
80921

  Publications

Stewart, James J P (2017) An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin. J Mol Model 23:154
Stewart, James J P (2016) A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1. J Mol Model 22:259
Ryan, Hannah; Carter, Megan; Stenmark, Pål et al. (2016) A comparison of X-ray and calculated structures of the enzyme MTH1. J Mol Model 22:168
Martin, Benjamin P; Brandon, Christopher J; Stewart, James J P et al. (2015) Accuracy issues involved in modeling in vivo protein structures using PM7. Proteins 83:1427-35
Jornet-Somoza, Joaquim; Alberdi-Rodriguez, Joseba; Milne, Bruce F et al. (2015) Insights into colour-tuning of chlorophyll optical response in green plants. Phys Chem Chem Phys 17:26599-606
Brandon, Christopher J; Martin, Benjamin P; McGee, Kelly J et al. (2015) An approach to creating a more realistic working model from a protein data bank entry. J Mol Model 21:3
Harvey, Matthew J; Mason, Nicholas J; McLean, Andrew et al. (2015) Standards-based curation of a decade-old digital repository dataset of molecular information. J Cheminform 7:43