scholarly journals Molecular simulation of oligo-glutamates in a calcium-rich aqueous solution: insights into peptide-induced polymorph selection

CrystEngComm ◽  
2015 ◽  
Vol 17 (36) ◽  
pp. 6863-6867 ◽  
Author(s):  
Jens Kahlen ◽  
Christine Peter ◽  
Davide Donadio
Keyword(s):  
Aqueous Solution ◽  
Molecular Simulation ◽  
Simulation Methods ◽  
Structural Motifs ◽  
Polymorph Selection ◽  
Ca Ions

Advanced simulation methods show how glutamate oligomers prestructure Ca ions and induce structural motifs in correspondence with calciumoxalate pseudopolymorphs.

Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods

2017 ◽  
Vol 24 (1) ◽  
Author(s):  
Jakub Škoda ◽  
Miroslav Pospíšil ◽  
Petr Kovář ◽  
Klára Melánová ◽  
Jan Svoboda ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Geometry Optimization ◽  
Simulation Methods ◽  
Zirconium Sulfophenylphosphonate

scholarly journals Observing the three-dimensional terephthalic acid supramolecular growth mechanism on a stearic acid buffer layer by molecular simulation methods

RSC Advances ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 1319-1330
Author(s):  
Chia-Hao Su ◽  
Hui-Lung Chen ◽  
Shih-Jye Sun ◽  
Shin-Pon Ju ◽  
Tsu-Hsun Hou ◽  
...  
Keyword(s):  
Phase Separation ◽  
Stearic Acid ◽  
Buffer Layer ◽  
Molecular Simulation ◽  
Growth Mechanism ◽  
Terephthalic Acid ◽  
Three Dimensional ◽  
Layer By Layer ◽  
Simulation Methods ◽  
Growth Mechanisms

The terephthalic acid (TPA) supramolecular growth mechanisms on the stearic acid (STA) buffer layer, such as the phase separation and layer-by-layer (LBL) mechanisms, were considered by molecular simulations.

Numerical robot kinematics based on stochastic and molecular simulation methods

Robotica ◽  
1996 ◽  
Vol 14 (3) ◽  
pp. 329-337 ◽  
Author(s):  
Thomas Kastenmeier ◽  
Franz J. Vesely
Keyword(s):  
Stochastic Optimization ◽  
Molecular Simulation ◽  
Inverse Kinematic ◽  
Stochastic Methods ◽  
Robot Kinematics ◽  
Simulation Methods ◽  
Inverse Kinematic Problem ◽  
Chain Molecules ◽  
Redundant Robots ◽  
Robot Arms

SUMMARYMultilink robot arms are geometrically similar to chain molecules. We investigate the performance of molecular simulation methods, combined with stochastic methods for optimization, when applied to problems of robotics. An efficient and flexible algorithm for solving the inverse kinematic problem for redundant robots in the presence of obstacle's (and other constraints) is suggested. This “Constrained Kinematics/Stochastic Optimization” (CKSO) method is tested on various standard problems.

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