Solubility of Organic Salts in Solvent–Antisolvent Mixtures: A Combined Experimental and Molecular Dynamics Simulations Approach-Reference-Cited by-同舟云学术

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Solubility of Organic Salts in Solvent–Antisolvent Mixtures: A Combined Experimental and Molecular Dynamics Simulations Approach

Published:2022-07-14 Issue:8 Volume:18 Page:4952-4959
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bjelobrk Zoran¹^ORCID,Rajagopalan Ashwin Kumar²^ORCID,Mendels Dan³^ORCID,Karmakar Tarak⁴^ORCID,Parrinello Michele⁵,Mazzotti Marco¹^ORCID

Affiliation:

1. Institute of Energy and Process Engineering, ETH Zürich, Zürich CH-8092, Switzerland

2. Department of Chemical Engineering, University of Manchester, Manchester M13 9PL, United Kingdom

3. Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637, United States

4. Department of Chemistry, Indian Institute of Technology, Delhi, Hauz Khas, New Delhi 110016, India

5. Istituto Italiano di Tecnologia (IIT), Via Morego, 30, Genova 16163, Italy

Funder

Novartis

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00304

Reference65 articles.

1. Pharmaceutical Salts

2. Trends in Active Pharmaceutical Ingredient Salt Selection based on Analysis of the Orange Book Database

3. Solubility Prediction of Organic Molecules with Molecular Dynamics Simulations

4. Solution Concentration Prediction for Pharmaceutical Crystallization Processes Using Robust Chemometrics and ATR FTIR Spectroscopy

5. Crystallization Monitoring by Raman Spectroscopy: Simultaneous Measurement of Desupersaturation Profile and Polymorphic Form in Flufenamic Acid Systems

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1. Polymorph-Specific Solubility Prediction of Urea Using Constant Chemical Potential Molecular Dynamics Simulations;The Journal of Physical Chemistry B;2024-08-26

2. Graph Neural Networks for Predicting Solubility in Diverse Solvents Using MolMerger Incorporating Solute–Solvent Interactions;Journal of Chemical Theory and Computation;2024-07-23

3. Pharmaceutical Digital Design: From Chemical Structure through Crystal Polymorph to Conceptual Crystallization Process;Crystal Growth & Design;2024-06-24

4. Simulation of Crystal Growth by an Innovative Hybrid Density Functional Theory Continuum Solvation Approach: Kink Site Formation on Barite (001);Crystal Growth & Design;2023-12-15

5. Antisolvent Effects of C1–C4 Primary Alcohols on Solid-Liquid Equilibria of Potassium Dihydrogen Phosphate in Aqueous Solutions;ChemEngineering;2023-10-17

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