JuLib | Articles & more - {"machine learning"}

1

Abstract

Optimizing biophysical predictor selection for katanin allosteric transitions via metadynamics and machine learning

Kelly, Maria S.
2024

2024

2

Journal Article

Machine Learning-Based Modeling of Olfactory Receptors in Their Inactive State: Human OR51E2 as a Case Study

Alfonso-Prieto, Mercedes
2023

Journal of chemical information and modeling, 63 (2023) 10, S. 2911 - 2917

OpenAccess

3

Journal Article

Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

Raghavan, Bharath
2023

Journal of chemical information and modeling, 63 (2023) 12, S. 3647 - 3658

OpenAccess

4

Journal Article

EphrinA5 regulates cell motility by modulating Snhg15/DNA triplex-dependent targeting of DNMT1 to the Ncam1 promoter

Yildiz, Can Bora
2023

Epigenetics & chromatin, 16 (2023) 1, S. 42

OpenAccess

5

Journal Article

A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar

Bonati, Luigi
2023

The journal of chemical physics, 159 (2023) 1, S. 014801

Published on 2023-07-06. Available in OpenAccess from 2024-07-06. Restricted

6

Preprint

Machine Learning-based Modeling of Olfactory Receptors in their Inactive State: Human OR51E2 as a Case Study

Alfonso-Prieto, Mercedes
2023

bioRxiv beta (2023)

Get full text OpenAccess

7

Journal Article

Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective

Ahmad, Katya
2022

Frontiers in molecular biosciences, 9 (2022) S. 899805

OpenAccess

8

Journal Article

Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution

Ansari, Narjes
2021

Journal of the American Chemical Society, 143 (2021) 33, S. 12930 - 12934

9

Journal Article

Machine Learning of Allosteric Effects: The Analysis of Ligand-Induced Dynamics to Predict Functional Effects in TRAP1

Ferraro, Mariarosaria
2021

The journal of physical chemistry / B, 125 (2021) 1, S. 101 - 114

Get full text OpenAccess OpenAccess

10

Poster

Modelling Ion-Residue Interaction in Implicit Solvation for Intrinsically Disordered Proteins

de Bruyn, Emile
2021

11

Journal Article

Robust Principal Component Analysis‐based Prediction of Protein‐Protein Interaction Hot spots ( RBHS )

Sitani, Divya
2021

Proteins, 89 (2021) 6, S. 639-647

OpenAccess

12

Journal Article

Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations

Barroso da Silva, Fernando Luís
2020

Annual Review of Food Science and Technology Annual review of food science and technology, 11 11 (2020 2020) 1 1, S. 365-387 365-387

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