Variational transition state theory: theoretical framework and recent developments
JL Bao, DG Truhlar - Chemical Society Reviews, 2017 - pubs.rsc.org
This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …
theoretical development, and some modern applications. The theoretical methods reviewed …
Modeling the kinetics of bimolecular reactions
This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
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 …
Quantum mechanical methods for enzyme kinetics
J Gao, DG Truhlar - Annual Review of Physical Chemistry, 2002 - annualreviews.org
▪ 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 …
Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions
Although many aspects of enzyme catalysis have been constructively analyzed, 1-52 there
are still many aspects that are imperfectly understood. Of particular interest in this regard are …
are still many aspects that are imperfectly understood. Of particular interest in this regard are …
Variational transition state theory with multidimensional tunneling
A Fernandez-Ramos, BA Ellingson… - Reviews in …, 2007 - Wiley Online Library
This review describes the application of variational transition state theory (VTST) to the
calculation of chemical reaction rates. In 1985, two of us, together with Alan D. Isaacson …
calculation of chemical reaction rates. In 1985, two of us, together with Alan D. Isaacson …
Quantum Tunneling Instability in Pericyclic Reactions
A Frenklach, H Amlani, S Kozuch - Journal of the American …, 2024 - ACS Publications
Several cycloreversion reactions of the retro-Diels–Alder type were computationally
assessed to understand their quantum tunneling (QT) reactivity. N2, CO, and other leaving …
assessed to understand their quantum tunneling (QT) reactivity. N2, CO, and other leaving …
Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation …
SCL Kamerlin, M Haranczyk… - The journal of physical …, 2009 - ACS Publications
Hybrid quantum mechanical/molecular mechanical (QM/MM) approaches have been used
to provide a general scheme for chemical reactions in proteins. However, such approaches …
to provide a general scheme for chemical reactions in proteins. However, such approaches …
Block-localized wavefunction (BLW) method at the density functional theory (DFT) level
The block-localized wavefunction (BLW) approach is an ab initio valence bond (VB) method
incorporating the efficiency of molecular orbital (MO) theory. It can generate the …
incorporating the efficiency of molecular orbital (MO) theory. It can generate the …
The empirical valence bond model: theory and applications
SCL Kamerlin, A Warshel - Wiley Interdisciplinary Reviews …, 2011 - Wiley Online Library
Recent years have seen an explosion in computer power, allowing for the examination of
ever more challenging problems. For instance, a recent simulation study, which was the first …
ever more challenging problems. For instance, a recent simulation study, which was the first …