A review of methods for the calculation of solution free energies and the modelling of systems in solution
Literature Information
R. E. Skyner, J. L. McDonagh, C. R. Groom, T. van Mourik, J. B. O. Mitchell
Over the past decade, pharmaceutical companies have seen a decline in the number of drug candidates successfully passing through clinical trials, though billions are still spent on drug development. Poor aqueous solubility leads to low bio-availability, reducing pharmaceutical effectiveness. The human cost of inefficient drug candidate testing is of great medical concern, with fewer drugs making it to the production line, slowing the development of new treatments. In biochemistry and biophysics, water mediated reactions and interactions within active sites and protein pockets are an active area of research, in which methods for modelling solvated systems are continually pushed to their limits. Here, we discuss a multitude of methods aimed towards solvent modelling and solubility prediction, aiming to inform the reader of the options available, and outlining the various advantages and disadvantages of each approach.
Recommended Journals

Acta Metallurgica Sinica-English Letters

Critical Reviews in Solid State and Materials Sciences

Journal of the Indian Institute of Science

Bioorganic & Medicinal Chemistry Letters

NDT & E International

Main Group Chemistry

Topics in Catalysis

Polycyclic Aromatic Compounds

Journal of Chemical Sciences

Medicinal Chemistry Research
Related Literature
Self-assembly morphology transition mechanism of similar amphiphilic molecules
Guohui Li
DOI: 10.1039/D3CP04556K
Expression of concern: Optimization of a compact layer of TiO2via atomic-layer deposition for high-performance perovskite solar cells
Ahmed Esmail Shalan, Sudhakar Narra, Tomoya Oshikiri, Kosei Ueno, Xu Shi, Hui-Ping Wu, Mahmoud M. Elshanawany, Eric Wei-Guang Diau
DOI: 10.1039/D3SE90087H
Lifespan prediction of Li-ion batteries in electrical vehicles by applying coulombic efficiency: from anode material to battery cell to vehicle application
Yanfei Li, Xiaohua Jiang, Kw Xu
DOI: 10.1039/D3SE01455J
Hydrodeoxygenation of isoeugenol in continuous mode using bifunctional Pt-Beta 25-binder catalysts for renewable jet fuel production
Mark E. Martínez-Klimov, Olha Yevdokimova, Päivi Mäki-Arvela, Jennifer Cueto, Nataliya Shcherban, Zuzana Vajglová, Kari Eränen, Dmitry Yu. Murzin
DOI: 10.1039/D3SE01061A
Photoelectrochemical conversion of glycerol aqueous solution to value-added chemicals using Bi2Fe4O9 as a photoanode
Bruno L. da Silva, Saulo A. Carminati, Matheus B. C. Souza, Leonardo C. Soares, Claudia Longo, Pablo S. Fernández, Ana F. Nogueira
DOI: 10.1039/D3SE01045G
Shaping the future of hybrid ion capacitors
Vanchiappan Aravindan, Konstantin Schutjajew, Marta Sevilla
DOI: 10.1039/D3SE90082G
In situ construction of heterostructured CuxO@NiCoS nanoarrays for alkaline overall water splitting
Chenyu Song, Jishuang Yang, Chinnadurai Ayappan, Haitang Yang, Ruimin Xing, Shanhu Liu
DOI: 10.1039/D3SE01194A
Flexible piezo-resistive strain sensors using all-polydimethylsiloxane based hybrid nanocomposites for wearable electronics
Rajib Mahato, Gaurav Purohit
DOI: 10.1039/D3CP04158A
First-principles prediction of the thermal conductivity of two configurations of difluorinated graphene monolayer
Ao Chen, Hua Tong, Cheng-Wei Wu, Shi-Yi Li, Pin-Zhen Jia, Wu-Xing Zhou
DOI: 10.1039/D3CP04923J
You might also like
How should waste containing 4-Bromo-3-methyl-2-thiophenecarboxylic acid (CAS: 265652-39-9) be handled?
Waste containing 4-Bromo-3-methyl-2-thiophenecarboxylic acid (CAS: 265652-39-9) ...
What industries use (2S,5S,2'S,5'S)-1,1'-(1,2-Ethanediyl)bis(2,5-dimethylphospholane) (CAS: 136779-26-5)?
(2S,5S,2'S,5'S)-1,1'-(1,2-Ethanediyl)bis(2,5-dimethylphospholane) is primarily u...
What industries use Ethyl 2-(2-bromo-5-fluorophenyl)acetate (CAS: 1214910-61-8)?
Ethyl 2-(2-bromo-5-fluorophenyl)acetate (CAS: 1214910-61-8) is used in the pharm...
How is 4-Methyl-2-benzofuran-1,3-dione (CAS: 4792-30-7) typically synthesized?
4-Methyl-2-benzofuran-1,3-dione (CAS: 4792-30-7) can be synthesized through seve...
What industries use 4,6-Dichloroquinoline-3-carbonitrile (CAS: 936498-04-3)?
4,6-Dichloroquinoline-3-carbonitrile (CAS: 936498-04-3) is used in the pharmaceu...
What are the main uses of Chloro[tris(para-trifluoromethylphenyl)phosphine]gold(I) (CAS: 385815-83-8)?
Chloro[tris(para-trifluoromethylphenyl)phosphine]gold(I) is primarily used in or...
Is 2-Bromo-5-nitrofuran (CAS: 823-73-4) safe?
2-Bromo-5-nitrofuran (CAS: 823-73-4) is generally considered safe when handled w...
How should 5-Bromo-2,3,4-trifluorobenzoic acid (CAS: 212631-85-1) be stored?
5-Bromo-2,3,4-trifluorobenzoic acid should be stored in a cool, dry place away f...
What are the main uses of Zinc bis(aminoacetate) (CAS: 7214-08-6)?
Zinc bis(aminoacetate) (CAS: 7214-08-6) is primarily used in the pharmaceutical ...
How should Adamantan-1-ylmethanol (CAS: 770-71-8) be stored?
Adamantan-1-ylmethanol should be stored in a cool, dry, and well-ventilated plac...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
![(2S)-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}(phenyl)acetic acid structure (2S)-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}(phenyl)acetic acid structure](https://static.chemtradehub.com/structs/102/102410-65-1-4aa7.webp)

![(1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol structure (1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol structure](https://static.chemtradehub.com/structs/464/464-45-9-f88b.webp)

