scholarly journals Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field

2017 ◽  
Vol 147 (16) ◽  
pp. 161733 ◽  
Author(s):  
Zhifeng Jing ◽  
Rui Qi ◽  
Chengwen Liu ◽  
Pengyu Ren
Keyword(s):  
Force Field ◽  
Metal Ions ◽  
Energy Decomposition ◽  
Model Compounds ◽  
Protein Model ◽  
Amoeba Force Field

Calibrating nucleic acids torsional energetics in force-field: insights from model compounds

2001 ◽  
Vol 537 (1-3) ◽  
pp. 283-305 ◽  
Author(s):  
D Bosch ◽  
N Foloppe ◽  
N Pastor ◽  
L Pardo ◽  
M Campillo
Keyword(s):  
Nucleic Acids ◽  
Force Field ◽  
Model Compounds

Bioenergy from Food Wastes: Thermal Decomposition of Carbohydrates, Lipids, and Proteins

2018 ◽  
Vol 61 (3) ◽  
pp. 797-805
Author(s):  
Zixu Yang ◽  
Jacob Collins ◽  
Ajay Kumar ◽  
Danielle Bellmer ◽  
Tim Bowser
Keyword(s):  
Activation Energy ◽  
Simple Structure ◽  
Reaction Scheme ◽  
Food Wastes ◽  
Model Compounds ◽  
Pyrolysis Products ◽  
Decomposition Scheme ◽  
Food Components ◽  
Protein Model ◽  
Single Reaction

Abstract. Food wastes differ in composition based on their sources and hence are difficult to use in gasification and pyrolysis technologies. The objectives of this study were to investigate the thermal devolatilization kinetics and pyrolysis products of three representative food components: lipids, carbohydrates, and protein. Devolatilization of carbohydrates and proteins occurred up to 600°C with a total weight loss of 90%. In particular, dextrose, sucrose, histidine, and phenylalanine exhibited a combined two-reaction decomposition scheme, whereas starch and valine exhibited a single-reaction scheme. Sucrose had a higher activation energy than dextrose as more energy was needed to cleave glyosidic linkages. Valine had the lowest activation energy (70.2 kJ mol-1) of all the protein model compounds due to its simple structure. However, the lipids primarily vaporized below 400°C and did not decompose. Pyrolysis products of carbohydrates were largely composed of furan and sugar-based compounds, whereas those of proteins varied depending on the type of protein. Because lipids mainly vaporized, only slight conversion (<1%) into different lipid types and hydrocarbons was observed. Keywords: Carbohydrate, Devolatilization, Food waste, Lipid, Protein, Py-GC/MS, Pyrolysis, Reaction kinetics, TGA.

scholarly journals Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

2013 ◽  
Vol 9 (9) ◽  
pp. 4046-4063 ◽  
Author(s):  
Yue Shi ◽  
Zhen Xia ◽  
Jiajing Zhang ◽  
Robert Best ◽  
Chuanjie Wu ◽  
...  
Keyword(s):  
Force Field ◽  
Amoeba Force Field

AMOEBA force field parameterization of the azabenzenes

2014 ◽  
Vol 134 (1) ◽  
Author(s):  
David Semrouni ◽  
Christopher J. Cramer ◽  
Laura Gagliardi
Keyword(s):  
Force Field ◽  
Force Field Parameterization ◽  
Amoeba Force Field

scholarly journals Force Field Parametrization of Metal Ions from Statistical Learning Techniques

2017 ◽  
Vol 14 (1) ◽  
pp. 255-273 ◽  
Author(s):  
Francesco Fracchia ◽  
Gianluca Del Frate ◽  
Giordano Mancini ◽  
Walter Rocchia ◽  
Vincenzo Barone
Keyword(s):  
Force Field ◽  
Metal Ions ◽  
Statistical Learning ◽  
Learning Techniques ◽  
Statistical Learning Techniques ◽  
Force Field Parametrization

scholarly journals Polarizable Amoeba Force Field Metadynamics with Minimization Predicts Missing Protein Loops

2017 ◽  
Vol 112 (3) ◽  
pp. 55a
Author(s):  
Armin Avdic ◽  
Mallory R. Tollefson ◽  
Nicole Tatro ◽  
Stephen D. LuCore ◽  
Jacob M. Litman ◽  
...  
Keyword(s):  
Force Field ◽  
Amoeba Force Field ◽  
Protein Loops
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