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.

scholarly journals Classical Force Field Development and Molecular Dynamics of [Nife] Hydrogenase

2012 ◽  
Vol 102 (3) ◽  
pp. 733a
Author(s):  
Dayle Smith ◽  
Thomas C. Squier ◽  
T.P. Straatsma
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Field Development ◽  
Force Field Development

scholarly journals Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations

2017 ◽  
Vol 19 (45) ◽  
pp. 30590-30602 ◽  
Author(s):  
Marina Macchiagodena ◽  
Gianluca Del Frate ◽  
Giuseppe Brancato ◽  
Balasubramanian Chandramouli ◽  
Giordano Mancini ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Computational Study ◽  
Molecular Rotor ◽  
Computational Investigation ◽  
Field Development ◽  
Force Field Development ◽  
Dynamics Simulations

A computational investigation of DPAP fluorescent molecular rotor in various chemical environments is presented.

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.

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