molUP Tutorial 2 – Load a Gaussian output and prepare a scan
On the last week, a detailed tutorial about how to start a QM/MM study using molUP was published here. That tutorial finished with the creation of a Gaussian input file. …
On the last week, a detailed tutorial about how to start a QM/MM study using molUP was published here. That tutorial finished with the creation of a Gaussian input file. …
Gaussian software (commercial license) is used to study several types of molecular problems, namely catalytic mechanisms. However, if we are interested in studying an enzymatic mechanism, the number of atoms …
The catalytic mechanism of the Serine Hydroxymethyltransferase – a computational ONIOM QM/MM study Henrique S. Fernandes, Maria João Ramos, and Nuno M. F. S. A. Cerqueira DOI: 10.1021/acscatal.8b02321 | ACS …