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Predicting solvation free energies with an implicit solvent machine learning potential.
J Chem Phys
December 2024
Multiscale Modeling of Fluid Materials, Department of Engineering Physics and Computation, TUM School of Engineering and Design, Technical University of Munich, Munich, Germany.
Machine learning (ML) potentials are a powerful tool in molecular modeling, enabling ab initio accuracy for comparably small computational costs. Nevertheless, all-atom simulations employing best-performing graph neural network architectures are still too expensive for applications requiring extensive sampling, such as free energy computations. Implicit solvent models could provide the necessary speed-up due to reduced degrees of freedom and faster dynamics.
View Article and Find Full Text PDFCalculation of thermodynamic properties of helium using path integral Monte Carlo simulations in the NpT ensemble and ab initio potentials.
J Chem Phys
December 2024
Institut für Thermodynamik, Helmut-Schmidt-Universität/Universität der Bundeswehr Hamburg, Holstenhofweg 85, 22043 Hamburg, Germany.
We apply the methodology of Lustig, with which rigorous expressions for all thermodynamic properties can be derived in any statistical ensemble, to derive expressions for the calculation of thermodynamic properties in the path integral formulation of the quantum-mechanical isobaric-isothermal (NpT) ensemble. With the derived expressions, thermodynamic properties such as the density, speed of sound, or Joule-Thomson coefficient can be calculated in path integral Monte Carlo simulations, fully incorporating quantum effects without uncontrolled approximations within the well-known isomorphism between the quantum-mechanical partition function and a classical system of ring polymers. The derived expressions are verified by simulations of supercritical helium above the vapor-liquid critical point at selected state points using recent highly accurate ab initio potentials for pairwise and nonadditive three-body interactions.
View Article and Find Full Text PDFPharmacy Education and Clinical Pharmacy Training in France.
Pharmacy (Basel)
October 2024
Université Grenoble Alpes, CNRS, UMR 5525, VetAgro Sup, Grenoble INP, CHU Grenoble Alpes, TIMC, UMR5525, Pharmacy Department, F-38043 Grenoble, France.
Clinical pharmacy education varies widely between European countries, and several major changes have taken place in France. This review aims to describe the current state of pharmacy education in France, focusing on clinical pharmacy. Research into legislative texts on pharmacy education in France was conducted based on the national database "legifrance".
View Article and Find Full Text PDFAn effective robot selection and recharge scheduling approach for improving robotic networks performance.
Sci Rep
November 2024
Computers and Control Systems Engineering Department Faculty of Engineering, Mansoura University, Mansoura, 35516, Egypt.
Article Synopsis
- Mobile robots are gaining popularity for remote communication and human-robot interaction, but controlling them can be tricky due to factors like power usage and task selection.
- This paper presents a new method to improve mobile robotic networks by first filtering out less suitable robots for tasks and then using a fuzzy algorithm to manage robot recharging efficiently.
- Additionally, using fog servers enhances data transfer speeds and processing capabilities, leading to a slight increase in accuracy and power efficiency compared to previous methods.
Associations of stressful life events with stress symptoms and well-being of adolescent refugees: mediation by post-migration stressors and protective resources?
Psychol Health
November 2024
Department of Psychology, University of Education Schwäbisch Gmünd, Gmünd, Germany.
Objective: This paper focuses on the relationship between stressful life events experienced by young refugees and their reports of psychological and somatic stress symptoms and well-being. It examines whether this relationship is mediated by personal and social resources and by acculturation hassles experienced in the host country.
Methods: Path analyses were calculated based on data from 147 adolescents aged 11 to 18 years from the Middle East after their flight to Germany to test the proposed mediation model.
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