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9 results in Keywords: pka prediction

Theoretical and Computational Chemistry

Working Paper

Solving the Problem of Aqueous pKa Prediction for Tautomerizable Compounds Using Equilibrium Bond Lengths

Beth A. Caine, Maddalena Bronzato, Torquil Fraser, Nathan Kidley, Christophe Dardonville, Paul Popelier

Version 1 posted 06 September 2019

440

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Physical Chemistry

Working Paper

Reliable and Accurate Prediction of Single Residue pKa Values Through Free Energy Perturbation Calculations

Dilek Coskun, Wei Chen, Anthony Clark, Chao Lu, Edward Harder, Lingle Wang, Richard Friesner, Edward Miller

Version 1 posted 21 September 2022

536

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Theoretical and Computational Chemistry

Working Paper

Basis for accurate protein pKa prediction with machine learning

Zhitao Cai, Tengzi Liu, Qiaoling Lin, Jiahao He, Xiaowei Lei, Fangfang Luo, Yandong Huang

Version 1 posted 30 January 2023

350

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Theoretical and Computational Chemistry

Working Paper

Protein pKa prediction with machine learning

Zhitao Cai, Fangfang Luo, Yongxian Wang, Enling Li, Yandong Huang

Version 2 posted 04 October 2021

654

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Theoretical and Computational Chemistry

Working Paper

Stacking Gaussian Processes to Improve pKa Predictions in the SAMPL7 Challenge

Robert Raddi, Vincent Voelz

Version 1 posted 24 May 2021

392

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Theoretical and Computational Chemistry

Working Paper

Accurately predicting protein pKa values using non-equilibrium alchemy

Carter J. Wilson, Mikko Karttunen, Bert L. de Groot, Vytautas Gapsys

Version 2 posted 29 June 2023

530

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Earth, Space, and Environmental Chemistry

Working Paper

pKa predictions for arsonic acid derivatives.

Miroslava Nedyalkova, Diana Heredia, Marco Lattuada, Joaquín Barroso-Flores

Version 4 posted 22 July 2024

301

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Theoretical and Computational Chemistry

Working Paper

Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

Corin Wagen, Arien Wagen

Version 1 posted 08 March 2024

696

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Biological and Medicinal Chemistry

Working Paper

Interpretable deep-learning pKa prediction for small molecule drugs via atomic sensitivity analysis

Joseph DeCorte, Benjamin Brown, Jens Meiler

Version 1 posted 12 June 2024

285

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9 results in pka prediction in Keywords: pka prediction

Solving the Problem of Aqueous pKa Prediction for Tautomerizable Compounds Using Equilibrium Bond Lengths

Reliable and Accurate Prediction of Single Residue pKa Values Through Free Energy Perturbation Calculations

Basis for accurate protein pKa prediction with machine learning

Protein pKa prediction with machine learning

Stacking Gaussian Processes to Improve pKa Predictions in the SAMPL7 Challenge

Accurately predicting protein pKa values using non-equilibrium alchemy

pKa predictions for arsonic acid derivatives.

Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

Interpretable deep-learning pKa prediction for small molecule drugs via atomic sensitivity analysis

9 results in Keywords: pka prediction