Investigation of conformational mobility of insulin superfamily peptides: Use of SPC/E and TIP4P water models

2014 ◽  
Vol 48 (3) ◽  
pp. 432-438 ◽  
Author(s):  
O. I. Ksenofontova
Keyword(s):  
Conformational Mobility ◽  
Insulin Superfamily ◽  
Water Models

Effect of temperature on chiroptical and conformational properties of acyclic ketoses

1980 ◽  
Vol 45 (2) ◽  
pp. 475-481
Author(s):  
Slavomír Bystrický ◽  
Tibor Sticzay ◽  
Igor Tvaroška
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Conformational Mobility ◽  
Effect Of Temperature ◽  
Chemical Calculation ◽  
Cd Spectra ◽  
Conformational Properties ◽  
Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

Comparison of 2D triangular C-grid shallow water models

2018 ◽  
Vol 161 ◽  
pp. 136-154 ◽  
Author(s):  
Hamidreza Shirkhani ◽  
Abdolmajid Mohammadian ◽  
Ousmane Seidou ◽  
Hazim Qiblawey
Keyword(s):  
Shallow Water ◽  
Shallow Water Models ◽  
Water Models

scholarly journals Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models

2021 ◽  
Vol 61 (2) ◽  
pp. 869-880 ◽  
Author(s):  
Arkajyoti Sengupta ◽  
Zhen Li ◽  
Lin Frank Song ◽  
Pengfei Li ◽  
Kenneth M. Merz
Keyword(s):  
Monovalent Ions ◽  
Water Models

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Sachini P. Kadaoluwa Pathirannahalage ◽  
Nastaran Meftahi ◽  
Aaron Elbourne ◽  
Alessia C. G. Weiss ◽  
Chris F. McConville ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
Systematic Comparison ◽  
Water Models ◽  
Dynamics Simulations

scholarly journals Modelling Weirs in Two-Dimensional Shallow Water Models

Water ◽  
2021 ◽  
Vol 13 (16) ◽  
pp. 2152
Author(s):  
Gonzalo García-Alén ◽  
Olalla García-Fonte ◽  
Luis Cea ◽  
Luís Pena ◽  
Jerónimo Puertas
Keyword(s):  
Experimental Data ◽  
Shallow Water ◽  
Shallow Water Equations ◽  
Water Model ◽  
Two Dimensional ◽  
Shallow Water Model ◽  
Experimental Dataset ◽  
River Hydraulics ◽  
Shallow Water Models ◽  
Water Models

2D models based on the shallow water equations are widely used in river hydraulics. However, these models can present deficiencies in those cases in which their intrinsic hypotheses are not fulfilled. One of these cases is in the presence of weirs. In this work we present an experimental dataset including 194 experiments in nine different weirs. The experimental data are compared to the numerical results obtained with a 2D shallow water model in order to quantify the discrepancies that exist due to the non-fulfillment of the hydrostatic pressure hypotheses. The experimental dataset presented can be used for the validation of other modelling approaches.

Conformational mobility in cis,cis-1,6-cyclodecadienes

1974 ◽  
Vol 96 (14) ◽  
pp. 4578-4584 ◽  
Author(s):  
Bryan W. Roberts ◽  
John J. Vollmer ◽  
Kenneth L. Servis
Keyword(s):  
Conformational Mobility ◽  
In Cis

scholarly journals Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models

2012 ◽  
Vol 116 (32) ◽  
pp. 9776-9783 ◽  
Author(s):  
Abhishek Mukhopadhyay ◽  
Andrew T. Fenley ◽  
Igor S. Tolokh ◽  
Alexey V. Onufriev
Keyword(s):  
Basic Principle ◽  
Water Models
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