Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

Por Stewart, James J. P.
Publicado em 2007

Application of the PM6 method to modeling the solid state

Por Stewart, James J. P.
Publicado em 2008

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

Por Stewart, James J. P.
Publicado em 2012

A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1

Por Stewart, James J. P.
Publicado no J Mol Model (2016)

An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin

Por Stewart, James J. P.
Publicado no J Mol Model (2017)

Accuracy issues involved in modeling in vivo protein structures using PM7

Por Martin, Benjamin P., Brandon, Christopher J., Stewart, James J. P., Braun‐Sand, Sonja B.
Publicado no Proteins (2015)

A comparison of X-ray and calculated structures of the enzyme MTH1

Por Ryan, Hannah, Carter, Megan, Stenmark, Pål, Stewart, James J. P., Braun-Sand, Sonja B.
Publicado no J Mol Model (2016)

Standards-based curation of a decade-old digital repository dataset of molecular information

Por Harvey, Matthew J, Mason, Nicholas J, McLean, Andrew, Murray-Rust, Peter, Rzepa, Henry S, Stewart, James J P
Publicado no J Cheminform (2015)

An approach to creating a more realistic working model from a protein data bank entry

Por Brandon, Christopher J., Martin, Benjamin P., McGee, Kelly J., Stewart, James J. P., Braun-Sand, Sonja B.
Publicado no J Mol Model (2015)

Sparkle/PM7 Lanthanide Parameters for the Modeling of Complexes and Materials

Por Dutra, José Diogo L., Filho, Manoel A. M., Rocha, Gerd B., Freire, Ricardo O., Simas, Alfredo M., Stewart, James J. P.
Publicado em 2013

Insights into colour-tuning of chlorophyll optical response in green plants()

Por Jornet-Somoza, Joaquim, Alberdi-Rodriguez, Joseba, Milne, Bruce F., Andrade, Xavier, Marques, Miguel A. L., Nogueira, Fernando, Oliveira, Micael J. T., Stewart, James J. P., Rubio, Angel
Publicado no Phys Chem Chem Phys (2015)