Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field

2021 ◽  
pp. 399-416
Author(s):  
Adam K. Sieradzan ◽  
Cezary Czaplewski ◽  
Paweł Krupa ◽  
Magdalena A. Mozolewska ◽  
Agnieszka S. Karczyńska ◽  
...  
Keyword(s):  
Force Field ◽  
Structure Dynamics

scholarly journals Molecular dynamics simulation of imidazolium CnMIM-BF4 ionic liquids using a coarse grained force-field

2020 ◽  
Vol 22 (3) ◽  
pp. 1682-1692 ◽  
Author(s):  
Oscar Y. Fajardo ◽  
Silvia Di Lecce ◽  
Fernando Bresme
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Force Field ◽  
Interfacial Properties ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Structure Dynamics

A Coarse Grained (CG) model to investigate the structure, dynamics and interfacial properties of the [C2–8MIM][BF4] family of ionic liquids is proposed.

Reactive force field simulation on polymerization and hydrolytic reactions in calcium aluminate silicate hydrate (C–A–S–H) gel: structure, dynamics and mechanical properties

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 448-461 ◽  
Author(s):  
Dongshuai Hou ◽  
Zongjin Li ◽  
Tiejun Zhao
Keyword(s):  
Mechanical Properties ◽  
Tensile Strength ◽  
Force Field ◽  
Chain Length ◽  
Calcium Aluminate ◽  
Reactive Force ◽  
Gel Structure ◽  
Reactive Force Field ◽  
Structure Dynamics ◽  
Field Simulation

Tensile strength and mean chain length evolution with Al/Ca ratio. Yellow-red chains represent the silicate species and purple-red chains are the aluminate species.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Molecular force field evaluation by empirical constraints

1976 ◽  
Vol 73 ◽  
pp. 1051-1057
Author(s):  
Sadao Isotani ◽  
Alain J.-P. Alix
Keyword(s):  
Force Field ◽  
Field Evaluation ◽  
Molecular Force ◽  
Molecular Force Field
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