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Simulated Solute Tempering 2: An Efficient and Practical Approach to Protein Conformational Sampling and Binding Events. [PDF]

J Chem Theory Comput
Stratmann D, Moroy G, Tuffery P, Murail S.   +3 more
europepmc   +1 more source

Influence of heat treatment combined with cryogenic treatment on contact fatigue properties of Cr12Mo1V1 steel members. [PDF]

Sci Rep
Liu Y, Jiang Q, Gao J, Xu Z, Chen S, Lai Y, Wang W, Weng J, Li B, Ye L, Mailbox ZX.   +10 more
europepmc   +1 more source

Energy-Based Coarse-Graining in Molecular Dynamics: A Flow-Based Framework without Data. [PDF]

J Chem Theory Comput
Stupp M, Koutsourelakis PS.
europepmc   +1 more source

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Influence of intercritical tempering temperature on impact toughness of a quenched and tempered medium-Mn steel: Intercritical tempering versus traditional tempering

Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing, 2018
Abstract The influence of intercritical tempering temperature on impact toughness of quenched and tempered 0.05C-5.42Mn medium-Mn steel was studied and compared with traditional tempering. The experimental steel had high hardenability because of high Mn-content.
R D K Misra, S L Liu
exaly   +2 more sources

A temperature predictor for parallel tempering simulations

Physical Chemistry Chemical Physics, 2008
An algorithm is proposed that generates a set of temperatures for use in parallel tempering simulations (also known as temperature-replica exchange molecular dynamics simulations) of proteins to obtain a desired exchange probability Pdes. The input consists of the number of protein atoms and water molecules in the system, information about the use of ...
Alexandra, Patriksson, David, van der Spoel   +1 more
openaire   +2 more sources

Temper, Temperature, and Temptation

Psychological Science, 2011
In this study, we analyzed data from 57,293 Major League Baseball games to test whether high temperatures interact with provocation to increase the likelihood that batters will be hit by a pitch. Controlling for a number of other variables, we conducted analyses showing that the probability of a pitcher hitting a batter increases sharply at high ...
Richard P, Larrick, Thomas A, Timmerman, Andrew M, Carton, Jason, Abrevaya   +3 more
openaire   +2 more sources

Effects of Initial Temperature and Tempering Medium on Thermal Tempering of Dental Porcelains

Journal of Dental Research, 1993
The objective of this study was to test the hypothesis that quenching of porcelain in silicone oil rather than in compressed air will significantly increase the flexure strength by reducing the potential for crack formation during transient cooling.
B, Hojjatie, K J, Anusavice
openaire   +2 more sources

Efficient assignment of the temperature set for Parallel Tempering

Journal of Computational Physics, 2012
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
GUIDETTI, Marco, ROLANDO, Valentina, TRIPICCIONE, Raffaele   +2 more
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Effect of tempering temperature and microstructure on the corrosion behavior of a tempered steel

Protection of Metals and Physical Chemistry of Surfaces, 2013
In this study, a tempered martensitic matrix was obtained in a low carbon steel, by applying austenization, quenching and tempering heat treatments. After austenization at 1000°C for 30 minutes, steel samples were quenched in water and then tempered at 200, 540 and 600°C for 30 minutes.
POLAT, ŞEYDA, ZOR, SİBEL, ATAPEK, ŞABAN HAKAN   +2 more
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Selection of temperature intervals for parallel-tempering simulations

The Journal of Chemical Physics, 2005
A heuristic is developed specifying that temperatures in replica-exchange simulations should be spaced such that about 20% of the phase-swap attempts are accepted. The result is found to be independent of the heat capacity, suggesting that it may be applied generally despite being based on an assumption of (piecewise-) constant heat capacity.
Aminata, Kone, David A, Kofke
openaire   +2 more sources