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In 1975 they published the results of a simulation of protein folding.
In 1975 they published results of a simulation of protein folding.
It is meaningful for simulation of protein crystallization process in the industry-scale.
With the latest update, Folding@home will support more advanced simulation of protein fold, and will also support PS3's unique Folding@home ranking system, which enables users to see where they stand among the worldwide contributors based on their level of contribution.
Accurate description of the conformational energies of the amino acids is essential for molecular dynamics simulation of protein structures.
It then introduces the field of molecular simulation and covers a series of topics regarding how molecular simulations are performed, with specific focus on three of the most important issues for the simulation of protein adsorption behavior: force field parameterization, representation of solvent effects, and sampling of the molecular system.
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SMMP is an open-source FORTRAN package for molecular simulation of proteins within the standard geometry model.
Here we show that knowledge-based pair-potentials, which include explicitly calculated energy terms between the solvent and each amino acid, enable the simulation of proteins that are much less aggregation-prone in the folded state.
This study performed virtual screening of a Life Chemicals, Inc. small molecule library of 345,232 drug-like compounds against a molecular dynamics simulation of protein-protein interfaces distinct to the novel tetramer.
There are nonpolarizable and polarizable force fields for simulation of proteins and organic molecules.
Moving forwards, if such biochemical traits can be clearly delineated and reliably modeled, then computational simulation of proteins could be used to predict phenotype from sequence, even for sequences from viruses that have never been experimentally tested.
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