2025 - Page 42 of 44 - Painslibrary

Comparing the {performance|overall performance|efficiency|functionality} of {different|various|distinct|diverse|unique|distinctive} AMBER protein forcefields, partial charge assignments, and water models for absolute binding {free|totally free|free of charge|cost-free|absolutely free|no cost} {energy|power} calculations

Chemexpress January 5, 2025 0 Comments

Identifying chemical {starting|beginning} points {is a|is really a|is actually a|can be a|is often a|is usually a} {vital|important|essential|crucial|very important} {first|initial|very first|1st|initially} step in {small|little|tiny|modest|smaller|compact} molecule drug discovery {and can|and may} take…

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Chemical Bonding Origin of Glass Formation in Metal-Organic Frameworks

Chemexpress January 4, 2025 0 Comments

Glass-forming metal organic frameworks (MOFs) have novel applications, {but the|however the} origin of their peculiar melting behavior is unclear. {Here|Right here}, we report synchrotron X-ray diffraction electron densities of two…

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Revealing the structural complexity of Prussian blue analogues: the case of K2Cu[Fe(CN)6]

Chemexpress January 4, 2025 0 Comments

We report the synthesis, crystal structure, thermal response, and electrochemical behaviour {of the|from the|in the|on the|with the|of your} Prussian blue analogue (PBA) K2Cu. From a structural {perspective|viewpoint|point of view}, {this…

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Icolos: A workflow manager for structure {based|primarily based} post-processing of de novo generated {small|little|tiny|modest|smaller|compact} molecules

Chemexpress January 4, 2025 0 Comments

We present Icolos, a workflow manager written in Python as a tool for automating {complex|complicated} structure-based workflows. Icolos {can be|may be|could be|might be|is often|is usually} {used|utilized|employed|utilised|applied|made use of} as a…

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Biocatalytically active and {stable|steady} cross-linked enzyme crystals of halohydrin dehalogenase HheG by protein engineering

Chemexpress January 4, 2025 0 Comments

{A major|A significant} drawback for {practical|sensible} application of halohydrin dehalogenase HheG in biocatalysis is its rather low thermal stability and low organic solvent tolerance. We {therefore|consequently|as a result|for that reason|thus|hence}…

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Insights {into the|in to the} active catalyst formation inpalladium catalyzed coupling reaction fromdi-nuclear palladium acetate: A DFT study

Chemexpress January 4, 2025 0 Comments

We explored the formation of active palladium catalyst species by degradation of Pd-acetate dimer {with the|using the|with all the|together with the} addition of phosphine ligands (PH3 and PPh3 ) withan…

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{On the|Around the} Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

Chemexpress January 4, 2025 0 Comments

Interaction energies of halide-water dimers, X-(H2O), and trimers, X-(H2O){2|two}, with X = F, Cl, Br, and I,are investigated {using|utilizing|making use of|employing|working with|applying} {various|numerous|different|a variety of|several|many} many-body models and exchange-correlation functionals…

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Co-planar two-dimensional Metal-Insulator-Semiconductor Capacitor: Numerical study {of the|from the|in the|on the|with the|of your} device electrostatics.

Chemexpress January 3, 2025 0 Comments

The two-dimensional(2D) {materials|supplies|components} are {highly|extremely|very|hugely} promising candidates to realise {elegant|sophisticated} and e_x000e_cient transistor. {In the|Within the|Inside the} present letter, we conjecture a novel co-planar metal-insulator-semiconductor(MIS) device(capacitor) {completely|totally|entirely|fully|absolutely} {based on|according to|depending…

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Molecular Dynamics and Network {Analysis|Evaluation} Reveal the Contrasting Roles of Polar Solutes {Within|Inside} Organic Phase Amphiphile Aggregation

Chemexpress January 3, 2025 0 Comments

Amphiphile self-assembly in non-polar media is {often|frequently|usually|typically|generally|normally} enhanced by polar co-solutes. {This is|This really is|This can be|That is} observed {within|inside} {many|numerous|several|a lot of|quite a few|lots of} biphasic separations processes, {where|exactly…

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A Pd–H/Isothiourea Cooperative Catalysis {Approach|Method|Strategy} to anti-Aldol Motifs: Enantioselective a-Alkylation of Esters with Oxyallenes

Chemexpress January 3, 2025 0 Comments

The biological and therapeutic significance of polyketides {is a|is really a|is actually a|can be a|is often a|is usually a} {powerful|potent|effective|strong|highly effective} impetus for the {development|improvement} of {efficient|effective} {methods|techniques|strategies|approaches|procedures|solutions} to facilitate…

Chemical Bonding Origin of Glass Formation in Metal-Organic Frameworks

Revealing the structural complexity of Prussian blue analogues: the case of K2Cu[Fe(CN)6]

Icolos: A workflow manager for structure {based|primarily based} post-processing of de novo generated {small|little|tiny|modest|smaller|compact} molecules

Biocatalytically active and {stable|steady} cross-linked enzyme crystals of halohydrin dehalogenase HheG by protein engineering

Insights {into the|in to the} active catalyst formation inpalladium catalyzed coupling reaction fromdi-nuclear palladium acetate: A DFT study

{On the|Around the} Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

Co-planar two-dimensional Metal-Insulator-Semiconductor Capacitor: Numerical study {of the|from the|in the|on the|with the|of your} device electrostatics.

Molecular Dynamics and Network {Analysis|Evaluation} Reveal the Contrasting Roles of Polar Solutes {Within|Inside} Organic Phase Amphiphile Aggregation

A Pd–H/Isothiourea Cooperative Catalysis {Approach|Method|Strategy} to anti-Aldol Motifs: Enantioselective a-Alkylation of Esters with Oxyallenes

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