United Atom Force Field for Molecular Dynamics Simulations of 1,4-Polybutadiene Based on Quantum Chemistry Calculations on Model Molecules

1998 ◽  
Vol 102 (7) ◽  
pp. 1200-1208 ◽  
Author(s):  
Grant D. Smith ◽  
Wolfgang Paul
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations

Mechanistic insights into the lignin dissolution behaviors of a recyclable acid hydrotrope, deep eutectic solvent (DES), and ionic liquid (IL)

2020 ◽  
Vol 22 (4) ◽  
pp. 1378-1387 ◽  
Author(s):  
Hairui Ji ◽  
Pingli Lv
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Deep Eutectic Solvent ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations

Mechanistic insights into lignin dissolution behaviors of a recyclable acid hydrotrope (p-TsOH), deep eutectic solvent (DES, ChCl-Lac), and ionic liquid (IL, [Amim][Cl]) were carried out by combined quantum chemistry calculations and molecular dynamics simulations.

scholarly journals New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48621-48631 ◽  
Author(s):  
Eleanor R. Turpin ◽  
Sam Mulholland ◽  
Andrew M. Teale ◽  
Boyan B. Bonev ◽  
Jonathan D. Hirst
Keyword(s):  
Molecular Dynamics ◽  
Amino Acid ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Amino Acid Residues ◽  
Charmm Force Field ◽  
Force Field Parameters ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document