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

por Stewart, James J. P.
Publicado 2007

Application of the PM6 method to modeling the solid state

por Stewart, James J. P.
Publicado 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 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 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 2017

An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry

por Stewart, James J. P.
Publicado 2018

A semiempirical method optimized for modeling proteins

por Stewart, James J. P., Stewart, Anna C.
Publicado 2023

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 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 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 2015

Experimental and computational snapshots of C-C bond formation in a C-nucleoside synthase

por Li, Wenbo, Girt, Georgina C., Radadiya, Ashish, Stewart, James J. P., Richards, Nigel G. J., Naismith, James H.
Publicado 2023