Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matching
Author:
Affiliation:
1. Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, Arkansas 72701, USA
Funder
National Institute of General Medical Sciences
Arkansas Biosciences Institute
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/pdf/10.1063/5.0044712
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1. Drug-like properties and the causes of poor solubility and poor permeability
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3. Compilation of Henry's law constants (version 4.0) for water as solvent
4. Henry's law constants for a diverse set of organic chemicals: Experimental determination and comparison of estimation methods
5. Partition coefficient and comparative olfactometry
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1. Simulation of Linear and Cyclic Alkanes with Second-Order Møller–Plesset Perturbation Theory through Adaptive Force Matching;Journal of Chemical Theory and Computation;2024-06-07
2. Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force Matching;The Journal of Physical Chemistry A;2022-04-14
3. Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One Amine;ACS Physical Chemistry Au;2021-07-21
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