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[This corrects the article DOI: 10.1039/D4SC03369H.].
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http://dx.doi.org/10.1039/d4sc90219j | DOI Listing |
Chem Sci
November 2024
Shenzhen Key Laboratory of Micro/Nano-Porous Functional Materials (SKLPM), SUSTech-Kyoto University Advanced Energy Materials Joint Innovation Laboratory (SKAEM-JIL), Department of Chemistry and Department of Materials Science and Engineering, Southern University of Science and Technology (SUSTech)
Phys Chem Chem Phys
January 2023
Department of Chemistry, University of California at Riverside, Riverside, CA 92521, USA.
Developing a ligand with high affinity for a specific protein target is essential for drug design, and water molecules are well known to play a key role in protein-drug recognition. However, predicting the role of particularly ordered water molecules in drug binding remains challenging. Furthermore, hydration free energy contributed from the water network, including the second shell of water molecules, is far from being well studied.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
August 2022
Hunan Joint International Research Center for Carbon Dioxide Resource Utilization, State Key Laboratory of Powder Metallurgy, School of Physical and Electronics, Central South University, Changsha, 410083, China.
J Chem Phys
May 2021
Department of Chemistry, University of British Columbia, Vancouver, British Columbia, V6T 1Z1, Canada.
All lithium halides exist in the rock salt crystal structure under ambient conditions. In contrast, common lithium halide classical force fields more often predict wurtzite as the stable structure. This failure of classical models severely limits their range of application in molecular simulations of crystal nucleation and growth.
View Article and Find Full Text PDFPhys Chem Chem Phys
October 2020
Department of Chemistry and Biochemistry, Auburn University, Auburn, AL 36849-5312, USA.
Neutral and cationic calcium water complexes are studied by means of high-level quantum calculations. Both the geometric and electronic structure of these species is investigated. We study complexes with up to eight water molecules in the first solvation sphere of calcium Ca(H2O)n=1-80,+, and examine their stability with respect to Ca(H2O)n-k@kH2O0,+, where a number k of water molecules resides at the second solvation shell.
View Article and Find Full Text PDF