Chemical and Solubility Equilibria
Entropy and Solvation
Energetics of Solution Formation
Solvating Effects
Intermolecular Forces in Solutions
Intermolecular Forces
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Sebastien Röcken1, Anton F Burnet1, Julija Zavadlav1
1Multiscale Modeling of Fluid Materials, Department of Engineering Physics and Computation, TUM School of Engineering and Design, Technical University of Munich, Munich, Germany.
一个新的隐性溶剂机器学习 (ML) 潜力,ReSolv,准确地预测了小型有机分子的无水化能量. 这个框架为分子建模应用程序 (如药物设计) 提供了显著的计算加速.
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