[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?
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 …
Quantum mechanical methods for enzyme kinetics
▪ Abstract This review discusses methods for the incorporation of quantum mechanical
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …
A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations
Atomistic simulations of chemical reactions in extended complex systems such as
biomolecules are one of the major challenges of computational chemistry. The description of …
biomolecules are one of the major challenges of computational chemistry. The description of …
Ab initio molecular dynamics: basic concepts, current trends and novel applications
ME Tuckerman - Journal of Physics: Condensed Matter, 2002 - iopscience.iop.org
The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …
Theoretical surface science
A Gross - A Microscopic Perspective. Originally published in the …, 2003 - Springer
More than five years have passed since the first edition of this book was published. Surface
science is still a very active field of research, and the fact that the Nobel Prize 2007 in …
science is still a very active field of research, and the fact that the Nobel Prize 2007 in …
Computer simulations of enzyme catalysis: methods, progress, and insights
A Warshel - Annual review of biophysics and biomolecular …, 2003 - annualreviews.org
▪ Abstract Understanding the action of enzymes on an atomistic level is one of the important
aims of modern biophysics. This review describes the state of the art in addressing this …
aims of modern biophysics. This review describes the state of the art in addressing this …
Spectroscopy in complex environments from QM–MM simulations
The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …
extraordinary expansion and diversification in the last couple of decades. A great proportion …
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 …