scholarly journals Higher-order finite temperature effects on effective potentials

1986 ◽  
Vol 30 (3) ◽  
pp. 506-506
Author(s):  
K. Takahashi
Keyword(s):  
Finite Temperature ◽  
Temperature Effects ◽  
Higher Order ◽  
Effective Potentials

Higher-order finite temperature effects on effective potentials

1985 ◽  
Vol 28 (2) ◽  
pp. 247-249
Author(s):  
K. Takahashi
Keyword(s):  
Finite Temperature ◽  
Temperature Effects ◽  
Higher Order ◽  
Effective Potentials

scholarly journals Finite-temperature effects on interacting bosonic one-dimensional systems in disordered lattices

2016 ◽  
Vol 93 (3) ◽  
Author(s):  
Lorenzo Gori ◽  
Thomas Barthel ◽  
Avinash Kumar ◽  
Eleonora Lucioni ◽  
Luca Tanzi ◽  
...  
Keyword(s):  
Finite Temperature ◽  
Temperature Effects ◽  
One Dimensional

scholarly journals Complete positivity, finite-temperature effects, and additivity of noise for time-local qubit dynamics

2016 ◽  
Vol 93 (5) ◽  
Author(s):  
Juho Lankinen ◽  
Henri Lyyra ◽  
Boris Sokolov ◽  
Jose Teittinen ◽  
Babak Ziaei ◽  
...  
Keyword(s):  
Finite Temperature ◽  
Temperature Effects ◽  
Complete Positivity

scholarly journals Finite Temperature Effects on Supernova Explosion Energy and Hyperon Composition

2004 ◽  
Vol 156 ◽  
pp. 152-153
Author(s):  
Chikako Ishizuka ◽  
Akira Ohnishi ◽  
Kousuke Sumiyoshi ◽  
Shoichi Yamada
Keyword(s):  
Finite Temperature ◽  
Temperature Effects ◽  
Supernova Explosion ◽  
Explosion Energy

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

2009 ◽  
Vol 87 (10) ◽  
pp. 1322-1337 ◽  
Author(s):  
Hans Martin Senn ◽  
Johannes Kästner ◽  
Jürgen Breidung ◽  
Walter Thiel
Keyword(s):  
Free Energy ◽  
Finite Temperature ◽  
Temperature Effects ◽  
Density Functional ◽  
Umbrella Sampling ◽  
Chorismate Mutase ◽  
Enzymatic Reactions ◽  
Energy Data ◽  
Energy Simulations ◽  
Entropic Contribution

We report potential-energy and free-energy data for three enzymatic reactions: carbon–halogen bond formation in fluorinase, hydrogen abstraction from camphor in cytochrome P450cam, and chorismate-to-prephenate Claisen rearrangement in chorismate mutase. The results were obtained by combined quantum mechanics/molecular mechanics (QM/MM) optimizations and two types of QM/MM free-energy simulations (free-energy perturbation and umbrella sampling) using semi-empirical or density-functional QM methods. Based on these results and our previously published free-energy data on electrophilic substitution in para-hydroxybenzoate hydroxylase, we discuss the importance of finite-temperature effects in the chemical step of enzyme reactions. We find that the entropic contribution to the activation barrier is generally rather small, usually of the order of 5 kJ mol–1 or less, consistent with the notion that enzymes bind and pre-organize the reactants in the active site. A somewhat larger entropic contribution is encountered in the case of chorismate mutase where the pericyclic transition state is intrinsically more rigid than the chorismate reactant (also in the enzyme). The present results suggest that barriers from QM/MM geometry optimization may often be close to free-energy barriers for the chemical step in enzymatic reactions.

scholarly journals Microscopic self-consistent description of induced fission dynamics: Finite-temperature effects

2019 ◽  
Vol 99 (1) ◽  
Author(s):  
Jie Zhao ◽  
Tamara Nikšić ◽  
Dario Vretenar ◽  
Shan-Gui Zhou
Keyword(s):  
Finite Temperature ◽  
Temperature Effects ◽  
Consistent Description ◽  
Self Consistent ◽  
Induced Fission

Finite-temperature mean-field and higher-order approaches in canonical ensembles

1991 ◽  
Vol 43 (4) ◽  
pp. 1599-1609 ◽  
Author(s):  
R. Rossignoli ◽  
A. Plastino ◽  
H. G. Miller
Keyword(s):  
Finite Temperature ◽  
Mean Field ◽  
Higher Order ◽  
Canonical Ensembles
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