scholarly journals Polarizable Simulations with Second-Order Interaction Model (POSSIM) Force Field: Developing Parameters for Alanine Peptides and Protein Backbone

2011 ◽  
Vol 7 (5) ◽  
pp. 1415-1427 ◽  
Author(s):  
Sergei Y. Ponomarev ◽  
George A. Kaminski
Keyword(s):  
Force Field ◽  
Interaction Model ◽  
Second Order ◽  
Protein Backbone ◽  
Order Interaction

scholarly journals Polarizable simulations with second order interaction model (POSSIM) force field: Developing parameters for protein side-chain analogues

2013 ◽  
Vol 34 (14) ◽  
pp. 1241-1250 ◽  
Author(s):  
Xinbi Li ◽  
Sergei Y. Ponomarev ◽  
Qina Sa ◽  
Daniel L. Sigalovsky ◽  
George A. Kaminski
Keyword(s):  
Force Field ◽  
Interaction Model ◽  
Second Order ◽  
Side Chain ◽  
Order Interaction

Study on Gas-solid Second-order Interaction Model in Fluidized Bed Reactors

2015 ◽  
Vol 8 (5) ◽  
pp. 391-396 ◽  
Author(s):  
Chen Juhui ◽  
Yu Guangbin ◽  
Li Jiuru ◽  
Gao Dejun ◽  
Liu Di ◽  
...  
Keyword(s):  
Fluidized Bed ◽  
Interaction Model ◽  
Second Order ◽  
Fluidized Bed Reactors ◽  
Order Interaction

scholarly journals Higher-order clinical risk factor interaction analysis for overall mortality in maintenance hemodialysis patients

2020 ◽  
Vol 11 ◽  
pp. 204062232094906
Author(s):  
Cheng-Hong Yang ◽  
Sin-Hua Moi ◽  
Li-Yeh Chuang ◽  
Jin-Bor Chen
Keyword(s):  
Interaction Analysis ◽  
Interaction Model ◽  
Higher Order ◽  
Survival Outcome ◽  
Maintenance Hemodialysis ◽  
Order Interaction ◽  
Statistical Approaches ◽  
The Impact ◽  
Factor Interaction ◽  
Overall Mortality

Background and Aims: In Taiwan, approximately 90% of patients with end-stage renal disease receive maintenance hemodialysis. Although studies have reported the survival predictability of multiclinical factors, the higher-order interactions among these factors have rarely been discussed. Conventional statistical approaches such as regression analysis are inadequate for detecting higher-order interactions. Therefore, this study integrated receiver operating characteristic, logistic regression, and balancing functions for adjusting the ratio in risk classes and classification errors for imbalanced cases and controls using multifactor-dimensionality reduction (MDR-ER) analyses to examine the impact of interaction effects between multiclinical factors on overall mortality in patients on maintenance hemodialysis. Meterials and Methods: In total, 781 patients who received outpatient hemodialysis dialysis three times per week before 1 January 2009 were included; their baseline clinical factor and mortality outcome data were retrospectively collected using an approved data protocol (201800595B0). Results: Consistent with conventional statistical approaches, the higher-order interaction model could indicate the impact of potential risk combination unique to patients on maintenance hemodialysis on the survival outcome, as described previously. Moreover, the MDR-based higher-order interaction model facilitated higher-order interaction effect detection among multiclinical factors and could determine more detailed mortality risk characteristics combinations. Conclusion: Therefore, higher-order clinical risk interaction analysis is a reasonable strategy for detecting non-traditional risk factor interaction effects on survival outcome unique to patients on maintenance hemodialysis and thus clinically achieving whole-scale patient care.

Thermodynamics of Aluminum Deoxidization Equilibria in GCr18Mo Bearing-Steel

2018 ◽  
Vol 382 ◽  
pp. 80-85 ◽  
Author(s):  
Xin Su ◽  
Shu Qiang Guo ◽  
Meng Ran Qiao ◽  
Hong Yan Zheng ◽  
Li Bin Qin
Keyword(s):  
Bearing Steel ◽  
Second Order ◽  
The Other ◽  
Interaction Parameters ◽  
Interaction Coefficients ◽  
Concentration Region ◽  
Order Interaction ◽  
First Order ◽  
The Relationship ◽  
Reaction Equilibrium

Based on the predecessors of thermodynamic data, the relationship between aluminum contents and oxygen contents of the aluminum deoxidization reaction was calculated. And the influence of activity coefficient to the reaction equilibrium in bearing-steel is analyzed. First-order and second-order interaction coefficients were used to calculate and draw the equilibrium curves, respectively. The effects of different temperature and different interaction parameters on the deoxidization equilibrium curves were studied. And through the curve the influence of the change of aluminum contents to the activity can be known. The trend of the curve with first-order interaction parameters is consistent with the curve with first-order and second-order interaction parameters at the low Al concentration region. And the oxygen contents of curve with first-order interaction parameters are higher than the other curve at the high Al concentration region

Local electric field factors by a combined charge-transfer and point–dipole interaction model

RSC Advances ◽  
2015 ◽  
Vol 5 (40) ◽  
pp. 31594-31605 ◽  
Author(s):  
Nazanin Davari ◽  
Shokouh Haghdani ◽  
Per-Olof Åstrand ◽  
George C. Schatz
Keyword(s):  
Charge Transfer ◽  
Electric Field ◽  
Force Field ◽  
Linear Response ◽  
Field Model ◽  
Interaction Model ◽  
Dipole Interaction ◽  
Interaction Force ◽  
Local Electric Field ◽  
Point Dipole

A model for the local electric field as a linear response to a frequency-dependent external electric field is presented based on a combined charge-transfer and point–dipole interaction force-field model.

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