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 …
Current status of the MB-pol data-driven many-body potential for predictive simulations of water across different phases
Develo** a molecular-level understanding of the properties of water is central to
numerous scientific and technological applications. However, accurately modeling water …
numerous scientific and technological applications. However, accurately modeling water …
Development of a “first-principles” water potential with flexible monomers. III. Liquid phase properties
The MB-pol full-dimensional water potential introduced in the first two papers of this series
[J. Chem. Theory Comput. 2013, 9, 5395 and J. Chem. Theory Comput. 2014, 10, 1599] is …
[J. Chem. Theory Comput. 2013, 9, 5395 and J. Chem. Theory Comput. 2014, 10, 1599] is …
Quantum dynamics and spectroscopy of ab initio liquid water: The interplay of nuclear and electronic quantum effects
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is
crucial for the elucidation and design of chemical processes. However, the simulation of …
crucial for the elucidation and design of chemical processes. However, the simulation of …
An improved multistate empirical valence bond model for aqueous proton solvation and transport
A new multistate empirical valence bond model (MS-EVB3) is developed for proton solvation
and transport in aqueous solutions. The new model and its quantum version (qMS-EVB3) …
and transport in aqueous solutions. The new model and its quantum version (qMS-EVB3) …
[HTML][HTML] Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function
The structure of liquid water as a function of temperature is investigated through the
modeling of infrared and Raman spectra along with structural order parameters calculated …
modeling of infrared and Raman spectra along with structural order parameters calculated …
An accurate and simple quantum model for liquid water
The path-integral molecular dynamics and centroid molecular dynamics methods have been
applied to investigate the behavior of liquid water at ambient conditions starting from a …
applied to investigate the behavior of liquid water at ambient conditions starting from a …
The properties of water: Insights from quantum simulations
The properties of water play a central role in many phenomena of relevance to different
areas of science, including physics, chemistry, biology, geology, and climate research …
areas of science, including physics, chemistry, biology, geology, and climate research …
Transport and spectroscopy of the hydrated proton: a molecular dynamics study
The precise molecular nature of the hydrated proton, and its spectroscopic signatures, has
been a subject of heated discussions for many years. 1–3 The proton transport properties …
been a subject of heated discussions for many years. 1–3 The proton transport properties …
Path-integral centroid methods in quantum statistical mechanics and dynamics
GA Voth - Adv. Chem. Phys, 1996 - books.google.com
Path-integral centroid methods in quantum statistical mechanics and dynamics Page 149
PATH-INTEGRAL CENTROID METHODS IN QUANTUM STATISTICAL MECHANICS AND …
PATH-INTEGRAL CENTROID METHODS IN QUANTUM STATISTICAL MECHANICS AND …