منابع مشابه
Lipid14: The Amber Lipid Force Field
The AMBER lipid force field has been updated to create Lipid14, allowing tensionless simulation of a number of lipid types with the AMBER MD package. The modular nature of this force field allows numerous combinations of head and tail groups to create different lipid types, enabling the easy insertion of new lipid species. The Lennard-Jones and torsion parameters of both the head and tail group...
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Bill Miller S phosphors (image plates) have replaced film as the detection medium of choice for accurate collection of diffraction data on high flux beam lines such as A1 and F1. Storage phosphors have good spatial resolution, digitizing an 8" x 10" area into approximately 2000 x 2500 100x100 micron2 pixels. They also have a very high dynamic range of 104, and do not suffer from count rate limi...
متن کاملModification of the CHARMM force field for DMPC lipid bilayer
The CHARMM force field for DMPC lipids was modified in order to improve agreement with experiment for a number of important properties of hydrated lipid bilayer. The modification consists in introduction of a scaling factor 0.83 for 1-4 electrostatic interactions (between atoms separated by three covalent bonds), which provides correct transgauche ratio in the alkane tails, and recalculation of...
متن کاملNew-generation amber united-atom force field.
We have developed a new-generation Amber united-atom force field for simulations involving highly demanding conformational sampling such as protein folding and protein-protein binding. In the new united-atom force field, all hydrogens on aliphatic carbons in all amino acids are united with carbons except those on Calpha. Our choice of explicit representation of all protein backbone atoms aims a...
متن کاملDevelopment of a New Force Field for Polynorbornene
A new force field has been customized for the variation of polynorbornene that contains a bicycloheptane group in the backbone structure. The force field was developed from ab initio density functional theory (DFT), and semiempirical electronic structure calculations for both stereochemical dimers of the 2,3 exoexo isomer of polynorbornene. The bond length and bond angle parameters were determi...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2020
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b01195