The performance of <scp>ANI‐ML</scp> potentials for ligand‐n( <scp> H <sub>2</sub> O </scp> ) interaction energies and estimation of hydration free energies from end‐point <scp>MD</scp> simulations-Reference-Cited by-同舟云学术

The performance of ANI‐ML potentials for ligand‐n( H ₂ O ) interaction energies and estimation of hydration free energies from end‐point MD simulations

Published:2022-11-02 Issue:4 Volume:44 Page:559-569
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Temel Mütesir¹^ORCID,Tayfuroglu Omer¹^ORCID,Kocak Abdulkadir¹^ORCID

Affiliation:

1. Department of Chemistry Gebze Technical University Kocaeli Turkey

Funder

Türkiye Bilimsel ve Teknolojik Araştirma Kurumu

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27022

Reference47 articles.

1. Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

2. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

3. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

4. Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

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