Results 51 to 60 of about 9,026,292 (300)

DFT investigations on arylsulphonyl pyrazole derivatives as potential ligands of selected kinases

Open Chemistry, 2020
Using the density functional theory (DFT) formalism, we have investigated the properties of some arylsulphonyl indazole derivatives that we studied previously for their biological activity and susceptibility to interactions of azoles. This study includes
Czaja Kornelia, Kujawski Jacek, Kujawski Radosław, Bernard Marek K.   +3 more
doaj   +1 more source

Emerging experimental and computational methods for studying redox‐regulated structural transitions

FEBS Letters, EarlyView.
Redox reactions can reshape proteins and alter how they behave in cells, with important consequences for health and disease. This review explores emerging experimental and computational approaches for discovering these redox‐sensitive protein switches, revealing their structural effects, and predicting their behavior, opening new opportunities to ...
Tasneem Rass, Dana Reichmann, Gábor Erdős   +2 more
wiley   +1 more source

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory [PDF]

, 2020
Grid Inhomogeneous Solvation Theory (GIST) maps out solvation thermodynamic properties on a fine meshed grid and provides a statistical mechanical formalism for thermodynamic end-state calculations.
Andrew, Simmonett, Tom, Kurtzman, Lieyang, Chen, Anthony, Cruz, Daniel R., Roe, Lauren, Wickstrom, Nanjie, Deng   +6 more
core   +1 more source

Solvation Behavior of Gold Nanorods in Water: A Monte Carlo Simulation Study

Iranian Journal of Materials Science and Engineering, 2018
Gold nanoparticles have become common in many applications of biotechnology due to their specific properties. Shape and size are important attributes which affect their solubility in water.
H. Esfandiar, S. M. Hashemianzadeh, S. Saffary, S. Ketabi   +3 more
doaj  

Estimating Solvation Free Energies with Boltzmann Generators

CoRR
Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to ensure sufficient overlap between phase-space distributions of a solute in the gas phase and in solution.
Maximilian Schebek, Nikolas M. Froböse, Bettina G. Keller, Jutta Rogal   +3 more
openaire   +2 more sources

Synergistic perspectives—How single‐molecule biophysics complement biochemical understanding

FEBS Letters, EarlyView.
In this review, we discuss how ensemble biochemistry and single‐molecule approaches are complementary, outline commonly used single‐molecule techniques, and illustrate their relevance through two representative case studies: chromatin organization by SMC complexes and pathway choice during DNA double‐strand break repair.
Sara De Bragança, Eline L. Jansen, Jorine M. Eeftens   +2 more
wiley   +1 more source

Solvation-property relationship of lithium-sulphur battery electrolytes

Nature Communications
The Li-S battery is a promising next-generation battery chemistry that offers high energy density and low cost. The Li-S battery has a unique chemistry with intermediate sulphur species readily solvated in electrolytes, and understanding their ...
Sang Cheol Kim, Xin Gao, Sheng-Lun Liao, Hance Su, Yuelang Chen, Wenbo Zhang, Louisa C. Greenburg, Jou-An Pan, Xueli Zheng, Yusheng Ye, Mun Sek Kim, Philaphon Sayavong, Aaron Brest, Jian Qin, Zhenan Bao, Yi Cui   +15 more
doaj   +1 more source

Evaluating Theoretical Solvent Models for Thermodynamic and Structural Descriptions of Dacarbazine–Cyclodextrin Complexes. The Theoretical and Conductometric Study

Molecules
In this study, the influence of various implicit solvent models on the structural and thermodynamic properties of dacarbazine complexes with three cyclodextrins—α-CD, HP-β-CD, and HE-β-CD—was evaluated.
Zdzisław Kinart, Marta Hoelm, Martyna Imińska   +2 more
doaj   +1 more source

Functional comparison of EncB and EncC cargo proteins in iron storage within the Myxococcus xanthus encapsulin

FEBS Letters, EarlyView.
Encapsulins are protein nanocompartments that play an important role in iron storage. In the Myxococcus xanthus encapsulin system, two cargo proteins called EncB and EncC contribute to iron mineralization. Here, we show that EncB and EncC generate iron‐containing minerals with distinct chemical compositions, suggesting that the composition of stored ...
Harry B. McDowell, Thomas Walther, Egbert Hoiczyk   +2 more
wiley   +1 more source

Solvation Free Energies of Amides and Amines: Disagreement between Free Energy Calculations and Experiment

, 1995
We present molecular dynamidfree energy calculations on the molecules acetamide, N-methylacetamide, N,N-dimethylacetamide, ammonia, methylamine, dimethylamine, and trimethylamine.
Morgantini, Pierre-Yves, Kollman, Peter A.   +1 more
core   +1 more source