Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries
Two major challenges hinder the advance of aqueous zinc metal batteries for sustainable
stationary storage:(1) achieving predominant Zn-ion (de) intercalation at the oxide cathode …
stationary storage:(1) achieving predominant Zn-ion (de) intercalation at the oxide cathode …
Tailoring water structure with high-tetrahedral-entropy for antifreezing electrolytes and energy storage at− 80° C
One of unsolved puzzles about water lies in how ion-water interplay affects its freezing point.
Here, we report the direct link between tetrahedral entropy and the freezing behavior of …
Here, we report the direct link between tetrahedral entropy and the freezing behavior of …
Systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations
SP Kadaoluwa Pathirannahalage… - Journal of Chemical …, 2021 - ACS Publications
Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions,
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …
Parameterization of monovalent ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB water models
Monovalent ions play significant roles in various biological and material systems. Recently,
four new water models (OPC3, OPC, TIP3P-FB, and TIP4P-FB), with significantly improved …
four new water models (OPC3, OPC, TIP3P-FB, and TIP4P-FB), with significantly improved …
Deep structural insights into RNA‐binding disordered protein regions
Recent efforts to identify RNA binding proteins in various organisms and cellular contexts
have yielded a large collection of proteins that are capable of RNA binding in the absence of …
have yielded a large collection of proteins that are capable of RNA binding in the absence of …
Establishing the catalytic and regulatory mechanism of RNA‐based machineries
Ribonucleoprotein (RNP)‐machineries are comprised of intricate networks of long
noncoding RNAs and proteins that allow them to actively participate in transcription, RNA …
noncoding RNAs and proteins that allow them to actively participate in transcription, RNA …
Excluding the trouble from interfacial water by covalent organic polymer to realize extremely reversible Zn anode
The side reactions related to water are the major issue hindering practical application of Zn
metal batteries. To exclude the trouble from interfacial water, a covalent organic polymer …
metal batteries. To exclude the trouble from interfacial water, a covalent organic polymer …
Simulating metal-imidazole complexes
Z Li, S Bhowmik, L Sagresti, G Brancato… - Journal of Chemical …, 2024 - ACS Publications
One commonly observed binding motif in metalloproteins involves the interaction between a
metal ion and histidine's imidazole side chains. Although previous imidazole-M (II) …
metal ion and histidine's imidazole side chains. Although previous imidazole-M (II) …
Bat2: an open-source tool for flexible, automated, and low cost absolute binding free energy calculations
G Heinzelmann, DJ Huggins… - Journal of Chemical …, 2024 - ACS Publications
Absolute binding free energy (ABFE) calculations with all-atom molecular dynamics (MD)
have the potential to greatly reduce costs in the first stages of drug discovery. Here, we …
have the potential to greatly reduce costs in the first stages of drug discovery. Here, we …
Parametrization of trivalent and tetravalent metal ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB water models
Commonly seen in rare-earth chemistry and materials science, highly charged metal ions
play key roles in many chemical processes. Computer simulations have become an …
play key roles in many chemical processes. Computer simulations have become an …