Can I read Flexible effective fragment QM/MM method: Validation through the challenging tests on EtoBox?
Flexible effective fragment QM/MM method: Validation through the challenging tests by A. V. Nemukhin; B. L. Grigorenko; I. A. Topol; S. K. Burt is a Chemistry article available to read on EtoBox.
What is Flexible effective fragment QM/MM method: Validation through the challenging tests about?
## Abstract A new version of the QM/MM method, which is based on the effective fragment potential (EFP) methodology [Gordon, M. et al., J Phys Chem A 2001, 105, 293] but allows flexible fragments, is verified through calculations of model molecular systems suggested by different authors as challenging tests for QM/MM approaches. For each example, the results of QM/MM calculations for a partitioned system are compared to the results of an all‐electron __ab initio__ quantum chemical study of the entire system. In each case we were able to achieve approximately similar or better accuracy of the QM/MM results compared to those described in original publications. In all calculations we kept the same set of parameters of our QM/MM scheme. A new test example is considered when calculating the potential of internal rotation in the histidine dipeptide around the C~α~C~β~ side chain bond. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1410–1420, 2003
Who reads Flexible effective fragment QM/MM method: Validation through the challenging tests?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- A. V. Nemukhin; B. L. Grigorenko; I. A. Topol; S. K. Burt
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)
- Published
- 2003
- Language
- EN
- Field
- Chemistry (Physical Sciences)