Enhancing Empirical Energy Functions Using Physics‐ and Machine Learning‐Based Extensions: Structure, Dynamics and Spectroscopy of Modified Benzenes
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.70162
Abstract: The effects of replacing individual contributions to an empirical energy function are assessed for halogenated benzenes (X‐Bz, X = H, F, Cl, Br) and chlorinated phenols (Cl‐PhOH). Introducing electrostatic models based on minimal distributed charges… read more here.
Keywords: spectroscopy; energy functions; energy; energy function ... See more keywords
An energy-based SOM model not requiring periodic boundary conditions
Sign Up to like & getrecommendations! Published in 2019 at "Neural Computing and Applications"
DOI: 10.1007/s00521-019-04028-9
Abstract: We present the Resilient Self-organizing Tissue (ReST) model, a self-organized neural model based on an infinitely often continuously differentiable ($$C^\infty$$C∞) energy function. ReST extends older work on energy-based self-organizing models (IEEE international conference on neural… read more here.
Keywords: energy; boundary conditions; energy function; model ... See more keywords
Construction of a Deep Neural Network Energy Function for Protein Physics
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00069
Abstract: The traditional approach of computational biology consists of calculating molecule properties by using approximate classical potentials. Interactions between atoms are described by an energy function derived from physical principles or fitted to experimental data. Their… read more here.
Keywords: neural network; physics; energy; energy function ... See more keywords
A backbone-centred energy function of neural networks for protein design.
Sign Up to like & getrecommendations! Published in 2022 at "Nature"
DOI: 10.1038/s41586-021-04383-5
Abstract: A protein backbone structure is designable if a substantial number of amino acid sequences exist that autonomously fold into it1,2. It has been suggested that the designability of backbones is governed mainly by side chain-independent… read more here.
Keywords: energy; energy function; backbone; backbone centred ... See more keywords
De Novo protein design by an energy function based on series expansion in distance and orientation dependence.
Sign Up to like & getrecommendations! Published in 2021 at "Bioinformatics"
DOI: 10.1093/bioinformatics/btab598
Abstract: MOTIVATION Despite many successes, de novo protein design is not yet a solved problem as its success rate remains low. The low success rate is largely because we do not yet have an accurate energy… read more here.
Keywords: energy function; protein design; function based; design ... See more keywords
SSIPe: accurately estimating protein-protein binding affinity change upon mutations using evolutionary profiles in combination with an optimized physical energy function
Sign Up to like & getrecommendations! Published in 2020 at "Bioinformatics"
DOI: 10.1093/bioinformatics/btz926
Abstract: MOTIVATION Most proteins perform their biological functions through interactions with other proteins in cells. Amino acid mutations, especially those occurring at protein interfaces, can change the stability of protein-protein interactions (PPIs) and impact their functions,… read more here.
Keywords: protein; ssipe; protein protein; energy function ... See more keywords
Improving Inland Water Altimetry Through Bin-Space-Time (BiST) Retracking: A Bayesian Approach to Incorporate Spatiotemporal Information
Sign Up to like & getrecommendations! Published in 2025 at "IEEE Transactions on Geoscience and Remote Sensing"
DOI: 10.1109/tgrs.2025.3528856
Abstract: In the 30 years of its availability, satellite altimetry has established itself as an important tool for understanding the Earth system. Originally developed for oceanography and geodesy, it has also proven valuable for monitoring water… read more here.
Keywords: altimetry; water; energy function; bin space ... See more keywords
An Approach to Constructing Analytical Energy Function for Synchronous Generator Models With Subtransient Dynamics
Sign Up to like & getrecommendations! Published in 2018 at "IEEE Transactions on Power Systems"
DOI: 10.1109/tpwrs.2018.2829887
Abstract: Direct methods have been a promising development for decades, receiving, however, less attention recently. One of the reasons is the limited capacity to include more realistic models of the power systems equipment. This paper derives… read more here.
Keywords: energy function; synchronous generator; analytical energy; energy ... See more keywords
An Energy Function-Based Optimal Control Strategy for Output Stabilization of Integrated DFIG-Flywheel Energy Storage System
Sign Up to like & getrecommendations! Published in 2017 at "IEEE Transactions on Smart Grid"
DOI: 10.1109/tsg.2015.2510866
Abstract: This paper presents an energy function-based optimal control strategy for output stabilization of integrated doubly fed induction generator (DFIG)-flywheel energy storage architecture to keep the grid power isolated from wind power output and voltage fluctuations… read more here.
Keywords: flywheel energy; energy; energy storage; energy function ... See more keywords
Energy Function Inspired Value Priority Based Global Wide-Area Control of Power Grid
Sign Up to like & getrecommendations! Published in 2018 at "IEEE Transactions on Smart Grid"
DOI: 10.1109/tsg.2016.2555909
Abstract: Conventional wide-area control strategies that are deployed to damp inter-area oscillations use fixed a priori schemes based on modal analysis of the power system. As these controllers cannot be tuned online, such schemes fail to… read more here.
Keywords: energy function; area; wide area; value priority ... See more keywords
Surface Registration with Eigenvalues and Eigenvectors
Sign Up to like & getrecommendations! Published in 2020 at "IEEE Transactions on Visualization and Computer Graphics"
DOI: 10.1109/tvcg.2019.2915567
Abstract: This paper presents a novel surface registration technique using the spectrum of the shapes, which can facilitate accurate localization and visualization of non-isometric deformations of the surfaces. In order to register two surfaces, we map… read more here.
Keywords: surface registration; eigenvectors feature; eigenvalues eigenvectors; function ... See more keywords