[HTML][HTML] The ONIOM method and its applications
The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …
QM/MM methods for biomolecular systems
HM Senn, W Thiel - Angewandte Chemie International Edition, 2009 - Wiley Online Library
Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …
QM/MM: what have we learned, where are we, and where do we go from here?
H Lin, DG Truhlar - Theoretical Chemistry Accounts, 2007 - Springer
This paper briefly reviews the current status of the most popular methods for combined
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …
Universal QM/MM approaches for general nanoscale applications
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …
chemical phenomena in complex molecular environments. Whereas this modeling approach …
Dye chemistry with time-dependent density functional theory
AD Laurent, C Adamo, D Jacquemin - Physical Chemistry Chemical …, 2014 - pubs.rsc.org
In this perspective, we present an overview of the determination of excited-state properties of
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms
Quantum mechanics/molecular mechanics (QM/MM) methods offer a very appealing option
for the computational study of enzymatic reaction mechanisms, by separating the problem …
for the computational study of enzymatic reaction mechanisms, by separating the problem …
QM/MM methods for biological systems
HM Senn, W Thiel - Atomistic approaches in modern biology: from …, 2007 - Springer
Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …
Best practices on QM/MM simulations of biological systems
CM Clemente, L Capece, MA Martí - Journal of Chemical …, 2023 - ACS Publications
During the second half of the 20th century, following structural biology hallmark works on
DNA and proteins, biochemists shifted their questions from “what does this molecule look …
DNA and proteins, biochemists shifted their questions from “what does this molecule look …
Design of a next generation force field: the X-POL potential
W Xie, J Gao - Journal of chemical theory and computation, 2007 - ACS Publications
An electronic structure-based polarization method, called the X-POL potential, has been
described for the purpose of constructing an empirical force field for modeling polypeptides …
described for the purpose of constructing an empirical force field for modeling polypeptides …
Improved pseudobonds for combined ab initio quantum mechanical/molecular mechanical methods
Y Zhang - The Journal of chemical physics, 2005 - pubs.aip.org
The primary difficulties encountered in computational studies of chemical reactions in
macromolecules or solution stem from the need to describe chemical bond breaking/forming …
macromolecules or solution stem from the need to describe chemical bond breaking/forming …