The beginning of 2024 brings positive news as our research achieves publication in the ACS Journal of Chemical Theory and Computation. 📚🎉 https://pubs.acs.org/doi/10.1021/acs.jctc.3c01020
🔬 Exploring the Secrets of BH4–: Bridging the Gap Between Experiment and Simulation 🌐
The borohydride ion, BH4–, plays a crucial role as a reducing agent in various technological processes. However, unraveling its mysteries has been challenging due to stability issues in aqueous solutions and its unique hydration shell.
🧪 In our latest study, we've taken a multidisciplinary approach, combining experiments and computer simulations. Overcoming the limitations posed by BH4–'s instability, we measured its activity coefficient and delved into its solvation free energies using quantum chemical calculations.
💻 This innovative strategy has allowed us to develop a classical force field for NaBH4, enriching our understanding of its characteristics. The force field accurately captures solvation free energy, hydration structure, and the activity coefficient, providing valuable insights for molecular dynamics simulations.
🌊 These findings pave the way for more accurate modeling of BH4– interactions, influencing its role in diverse scenarios.
#ScientificDiscovery #ChemistryResearch #BH4Ion #MolecularDynamics #SimulationInsights
🔬 Exploring the Secrets of BH4–: Bridging the Gap Between Experiment and Simulation 🌐
The borohydride ion, BH4–, plays a crucial role as a reducing agent in various technological processes. However, unraveling its mysteries has been challenging due to stability issues in aqueous solutions and its unique hydration shell.
🧪 In our latest study, we've taken a multidisciplinary approach, combining experiments and computer simulations. Overcoming the limitations posed by BH4–'s instability, we measured its activity coefficient and delved into its solvation free energies using quantum chemical calculations.
💻 This innovative strategy has allowed us to develop a classical force field for NaBH4, enriching our understanding of its characteristics. The force field accurately captures solvation free energy, hydration structure, and the activity coefficient, providing valuable insights for molecular dynamics simulations.
🌊 These findings pave the way for more accurate modeling of BH4– interactions, influencing its role in diverse scenarios.
#ScientificDiscovery #ChemistryResearch #BH4Ion #MolecularDynamics #SimulationInsights
ACS Publications
Unveiling the Borohydride Ion through Force-Field Development
The borohydride ion, BH4–, is an essential reducing agent in many technological processes, yet its full understanding has been elusive, because of at least two significant challenges. One challenge arises from its marginal stability in aqueous solutions outside…
α-sinuklein fibril shakllanishini erta bosqichlarda to'xtatish PDni kuchayib borayotgan va patogen α-sinuklein fibrillarining hosil bo'lishini to'xtatish orqali kurashishning samarali yechimi bo'lishi mumkin. 🌟🧬🛡 https://www.sciencedirect.com/science/article/abs/pii/S1047847724000492
#ParkinsonsDisease #NeurodegenerativeDisorders #MolecularDynamics #Research #AlphaSynuclein #ElectricField #EarlyIntervention #ScientificDiscovery #HealthInnovation #BiomedicalResearch
#ParkinsonsDisease #NeurodegenerativeDisorders #MolecularDynamics #Research #AlphaSynuclein #ElectricField #EarlyIntervention #ScientificDiscovery #HealthInnovation #BiomedicalResearch
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