[HTML][HTML] Hybrid methods for combined experimental and computational determination of protein structure
JT Seffernick, S Lindert - The Journal of chemical physics, 2020 - pubs.aip.org
Knowledge of protein structure is paramount to the understanding of biological function,
developing new therapeutics, and making detailed mechanistic hypotheses. Therefore …
developing new therapeutics, and making detailed mechanistic hypotheses. Therefore …
GalaxyRefine2: simultaneous refinement of inaccurate local regions and overall protein structure
The 3D structure of a protein can be predicted from its amino acid sequence with high
accuracy for a large fraction of cases because of the availability of large quantities of …
accuracy for a large fraction of cases because of the availability of large quantities of …
A nonlinear support vector machine‐based feature selection approach for fault detection and diagnosis: Application to the Tennessee Eastman process
In this article, we present (1) a feature selection algorithm based on nonlinear support vector
machine (SVM) for fault detection and diagnosis in continuous processes and (2) results for …
machine (SVM) for fault detection and diagnosis in continuous processes and (2) results for …
Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers
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 …
developed in our laboratory is presented, in which the effective energy function originates …
Assessment of protein model structure accuracy estimation in CASP13: challenges in the era of deep learning
Scoring model structure is an essential component of protein structure prediction that can
affect the prediction accuracy tremendously. Users of protein structure prediction results also …
affect the prediction accuracy tremendously. Users of protein structure prediction results also …
Grouping of complex substances using analytical chemistry data: A framework for quantitative evaluation and visualization
A detailed characterization of the chemical composition of complex substances, such as
products of petroleum refining and environmental mixtures, is greatly needed in exposure …
products of petroleum refining and environmental mixtures, is greatly needed in exposure …
Evaluation of the scale-consistent UNRES force field in template-free prediction of protein structures in the CASP13 experiment
The recent NEWCT-9P version of the coarse-grained UNRES force field for proteins, with
scale-consistent formulas for the local and correlation terms, has been tested in the CASP13 …
scale-consistent formulas for the local and correlation terms, has been tested in the CASP13 …
Introduction of a bounded penalty function in contact‐assisted simulations of protein structures to omit false restraints
EA Lubecka, A Liwo - Journal of computational chemistry, 2019 - Wiley Online Library
Contact‐assisted simulations, the contacts being predicted or determined experimentally,
have become very important in the determination of the structures of proteins and other …
have become very important in the determination of the structures of proteins and other …
From quantum chemistry to networks in biology: a graph spectral approach to protein structure analyses
V Gadiyaram, S Vishveshwara… - Journal of Chemical …, 2019 - ACS Publications
In this perspective article, we present a multidisciplinary approach for characterizing protein
structure networks. We first place our approach in its historical context and describe the …
structure networks. We first place our approach in its historical context and describe the …
Computational re-design of protein structures to improve solubility
Introduction: The rapid development of protein therapeutics is providing life-saving therapies
for a wide range of human diseases. However, degradation reactions limit the quality and …
for a wide range of human diseases. However, degradation reactions limit the quality and …