Force Field Development and MD Simulations of Poly(ethylene oxide)/LiBF4Polymer Electrolytes

2003 ◽  
Vol 107 (28) ◽  
pp. 6824-6837 ◽  
Author(s):  
Oleg Borodin ◽  
Grant D. Smith ◽  
Richard Douglas
Keyword(s):  
Ethylene Oxide ◽  
Force Field ◽  
Md Simulations ◽  
Field Development ◽  
Force Field Development ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations

2021 ◽  
Author(s):  
Alechania Misturini ◽  
Germano Heinzelmann ◽  
Renato L. T. Parreira ◽  
Eduardo F. Molina ◽  
Giovanni F. Caramori
Keyword(s):  
Ethylene Oxide ◽  
Force Field ◽  
Md Simulations ◽  
High Solubility ◽  
Conventional Agriculture ◽  
Solubility In Water ◽  
Force Field Parameterization ◽  
Intensive Use ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

The intensive use of glyphosate in conventional agriculture and its high solubility in water have led to contamination of aqueous systems worldwide.

Parameterization and atomistic simulations of biomimetic membranes

2018 ◽  
Vol 209 ◽  
pp. 161-178 ◽  
Author(s):  
Daniel Ryan Barden ◽  
Harish Vashisth
Keyword(s):  
Block Copolymers ◽  
Ethylene Oxide ◽  
Force Field ◽  
Md Simulations ◽  
Atomistic Simulations ◽  
Biomimetic Membranes ◽  
Explicit Solvent ◽  
Poly Ethylene Oxide ◽  
Charmm Force Field ◽  
Poly Ethylene

We have developed CHARMM force-field compatible parameters and conducted all-atom explicit-solvent MD simulations of biomimetic membranes composed of block copolymers of poly(butadiene), poly(isoprene), and poly(ethylene oxide).

Force field development and simulations of senior dialkyl sulfoxides

2016 ◽  
Vol 18 (15) ◽  
pp. 10507-10515 ◽  
Author(s):  
Vitaly V. Chaban
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Ab Initio ◽  
Md Simulations ◽  
Field Development ◽  
Force Field Development ◽  
Structure And Dynamics ◽  
Ethyl Methyl ◽  
Methyl Sulfoxide ◽  
Diethyl Sulfoxide

Thermodynamics, structure, and dynamics of diethyl sulfoxide (DESO) and ethyl methyl sulfoxide (EMSO) were investigated using ab initio calculations and non-polarizable potential based molecular dynamics (MD) simulations.

MD Simulations and Experimental Study of Structure, Dynamics, and Thermodynamics of Poly(ethylene oxide) and Its Oligomers

2003 ◽  
Vol 107 (28) ◽  
pp. 6813-6823 ◽  
Author(s):  
Oleg Borodin ◽  
Richard Douglas ◽  
Grant D. Smith ◽  
Frans Trouw ◽  
Sergio Petrucci
Keyword(s):  
Experimental Study ◽  
Ethylene Oxide ◽  
Md Simulations ◽  
Structure Dynamics ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

scholarly journals Force Field Development of β-lactam Class Antibiotics

2020 ◽  
Vol 5 (Spring 2020) ◽  
Author(s):  
Trevor Heinzmann
Keyword(s):  
Force Field ◽  
Force Fields ◽  
Molecular System ◽  
Equations Of Motion ◽  
Computational Cost ◽  
Potential Energy Function ◽  
Md Simulations ◽  
Field Development ◽  
Force Field Development ◽  
Low Computational Cost

Molecular dynamics (MD) simulation is a computational chemistry technique used to observe how a molecular system behaves as time passes. MD is based on solving Newton’s equations of motion. This requires the use of force fields to describe the potential energy function of each different molecule type in molecular system. In order to develop a force field, charges, bonds, angles, and dihedrals must be parameterized to fit quantum mechanics (QM) data. By basing the force field on QM data, MD simulations have higher accuracy while still using the low computational cost of molecular mechanics. This project focuses on developing well-fit force fields for β-lactam class antibiotics for future MD simulations. Full antibiotics are too large of a molecule to parameterize from scratch, so instead we broke them down into fragments. Smaller molecule fragments allow less terms to be optimized which greatly simplifies force field development. By the transferable nature of parameters in CHARMM force fields, the fragment parameters can be transferred to connecting molecules. Due to this, we can build up larger organic molecule force fields piece by piece.In this work, we developed CHARMM force fields for cephalothin, cefotaxime, ceftazidime, and aztreonam.

Sign in / Sign up

Export Citation Format

Share Document