Atomistic Force Fields for Proteins.
Sign Up to like & getrecommendations! Published in 2019 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-9608-7_1
Abstract: All-atom, classical force fields for protein molecular dynamics (MD) simulations currently occupy a sweet spot in the universe of computational models, sufficiently detailed to be of predictive value in many cases, yet also simple enough that… read more here.
Keywords: fields proteins; atomistic force; force; force fields ... See more keywords
Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-020-00367-1
Abstract: Many molecular simulation methods use force fields to help model and simulate molecules and their behavior in various environments. Force fields are sets of functions and parameters used to calculate the potential energy of a… read more here.
Keywords: small molecule; force; force fields; molecule force ... See more keywords
Intensification of the Foam Technology by the Energy of Electrohydrothermal Force Fields. Part 1. Analysis of the Specific Features of Generation of Internal Pressure in Foam Masses by the Action of Electric Currents
Sign Up to like & getrecommendations! Published in 2020 at "Refractories and Industrial Ceramics"
DOI: 10.1007/s11148-020-00476-2
Abstract: We propose a concept of potential energy that describes the natural ability of foam systems to self-compaction under the complex action of electrohydrothermal force fields. The process of generation of the excess internal pressure in… read more here.
Keywords: foam; electrohydrothermal force; force fields; pressure foam ... See more keywords
A New Version of the Energy of Tangent Indicatrix with Dynamics System in Lie Group
Sign Up to like & getrecommendations! Published in 2018 at "Differential Equations and Dynamical Systems"
DOI: 10.1007/s12591-018-0413-y
Abstract: In this work, we construct energy of the moving particle on tangent spherical images in diverse force fields on dynamical and electrodynamical devices by way of Newtonian mechanics. We work with both physical but even… read more here.
Keywords: energy moving; energy; moving particle; particle ... See more keywords
Experimental and Molecular Simulation of Volumetric Properties of Methyl Nonanoate, n-Dodecane, and Their Binary Mixtures
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Research in Chinese Universities"
DOI: 10.1007/s40242-019-8249-8
Abstract: Densities of methyl nonanoate, n-dodecane, and their binary mixtures were investigated to provide the necessary data for their engineering applications as promising fuels and fuel additives. In the present work, densities were measured under atmospheric… read more here.
Keywords: binary mixtures; nonanoate dodecane; dodecane binary; force fields ... See more keywords
Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers.
Sign Up to like & getrecommendations! Published in 2020 at "Progress in molecular biology and translational science"
DOI: 10.1016/bs.pmbts.2019.12.004
Abstract: In this chapter the scale-consistent approach to the derivation of coarse-grained force fields developed in our laboratory is presented, in which the effective energy function originates from the potential of mean force of the system… read more here.
Keywords: thermodynamics; coarse; coarse grained; force fields ... See more keywords
Comparison of the force fields on monomeric and fibrillar PHF6 of tau protein.
Sign Up to like & getrecommendations! Published in 2021 at "Biophysical chemistry"
DOI: 10.1016/j.bpc.2021.106631
Abstract: The hexapeptide 306VQIVYK311 (PHF6) plays an important role in the aggregation of Tau protein, which is a hallmark of the Alzheimer's disease (AD). In this article, we systematically compare the effects of eight popular all-atom… read more here.
Keywords: phf6; fields monomeric; force fields; fibrillar phf6 ... See more keywords
Thermodynamic, structural, and mechanical properties of fluoropolymers from molecular dynamics simulation: Comparison of force fields
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Engineering Science"
DOI: 10.1016/j.ces.2019.05.007
Abstract: Abstract Copolymers of vinylidene fluoride (VDF) and hexafluoropropylene (HFP) make up the largest volume of fluoroelastomers sales. Within this family, Viton A (VDF/HFP 60/40 wt%, 66% fluorine) is most important commercially. Determination of thermomechanical properties of… read more here.
Keywords: mechanical properties; force; force fields; structural mechanical ... See more keywords
Individualized force fields for alkanes, olefins, ethers and ketones based on the transferable anisotropic Mie potential
Sign Up to like & getrecommendations! Published in 2018 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2018.02.012
Abstract: Abstract Transferable force fields allow the prediction of physical properties for substances with scarce or absent experimental data. For substances with a comprehensive experimental database, however, transferable force fields produce results with higher errors than… read more here.
Keywords: experimental data; force; force fields; transferable force ... See more keywords
The role of nuclear charges in unifying the descriptions of neural networks (NN)-based force fields
Sign Up to like & getrecommendations! Published in 2020 at "Materials Letters"
DOI: 10.1016/j.matlet.2020.128262
Abstract: Abstract NN-based force fields development has shown its merit of low cost, accuracy and versatility; where the choice of descriptors plays a central role. In this contribution, descriptors representing atomic environments with/without nuclear charges are… read more here.
Keywords: based force; nuclear charges; force; role ... See more keywords
Alkali halide force fields: Utilizing the melting temperature
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.117575
Abstract: Abstract Alkali and halide ions are seemingly simple chemical particles: spheres with plus or minus charges of 1 esu. There is, however, a large set of properties impossible to predict by this simple model. Molecular… read more here.
Keywords: melting temperature; fields utilizing; alkali halide; halide force ... See more keywords