Dynamical Phase Transition in Kinetically Constrained Models with Energy-Activity Double-Bias Trajectory Ensemble.

We investigate the dynamical phase transitions in two representative kinetically constrained models, the 1D Fredrickson-Andersen and East models, by utilizing a recently developed s,g double-bias ensemble approach. In this ensemble, the fields s and g are applied to bias the dynamical activity and trajectory energy, respectively, in the trajectory ensemble. We first confirm that the dynamical phase transitions are indeed first-order in both the models. The phase diagrams in (s, g, T) space obtained via extensive numerical simulations show good qualitative agreement with the mean-field results. We also demonstrate that the temperature-dependent dynamical phase transition is possible in the systems when both fields are applied simultaneously. The trajectory energy and dynamical activity exhibit strong correlations for both systems. From extensive finite-size scaling analyses using the system size and observation time, we obtain scaling functions for the susceptibility and field and find scaling exponents that are model-dependent.

Substituent-Induced Hyperconjugation: Origin of the Structural Effects on the Efficiency of Photochemical Ring Opening.

Photochemical ring-opening reactions are among the most extensively employed chemical reactions in the field of chemistry. Owing to their significance, molecular-level studies of these reactions have been widely conducted. One of the major considerations in investigating the ring-opening dynamics of complex molecules on the molecular scale is the differences in dynamics between different conformers because the number of conformers arising from a specific substrate rapidly increases with the complexity of the substrate. However, to date, studies dealing with this problem have been limited to specific individual cases. That is, a rule applicable to arbitrary conformers to estimate and explain the effects of the molecular structure, such as substituents and conformations, on photochemical ring opening has not been established. Herein, we propose the concept of substituent-induced electron density leakage via hyperconjugation as a candidate for this general rule. Based on our hypothesis, we present an indicator that can predict the efficiency of the photochemical ring-opening reactions of various conformers. The relative error between the ring-opening efficiency as obtained from the indicator and that obtained from the nonadiabatic simulations was less than 25% in 56 of the 66 conformers arising from 1,3-cyclohexadiene and 12 distinct analogues. This approach offers the possibility of accurately and quickly predicting the photochemical ring-opening efficiency of arbitrary molecules in arbitrary conformations.

Self-Reinforced Inductive Effect of Symmetric Bipolar Organic Molecule for High-Performance Rechargeable Batteries.

Herein, the self-reinforced inductive effect derived from coexistence of both p- and n-type redox-active motifs in a single organic molecule is presented. Molecular orbital energy levels of each motif are dramatically tuned, which leads to the higher oxidation and the lower reduction potentials. The self-reinforced inductive effect of the symmetric bipolar organic molecule, N,N'-dimethylquinacridone (DMQA), is corroborated, by both experimental and theoretical methods. Furthermore, its redox mechanism and reaction pathway in the Li+ -battery system are scrutinized. DMQA shows excellent capacity retention at the operating voltage of 3.85 and 2.09 V (vs Li+ /Li) when used as the cathode and anode, respectively. Successful operation of DMQA electrodes in a symmetric all-organic battery is also demonstrated. The comprehensive insight into the energy storage capability of the symmetric bipolar organic molecule and its self-reinforced inductive effect is provided. Thus, a new class of organic electrode materials for symmetric all-organic batteries as well as conventional rechargeable batteries can be conceived.

All-Graphene Quantum Dot-Derived Battery: Regulating Redox Activity Through Localized Subdomains.

In the quest for materials sustainability for grid-scale applications, graphene quantum dot (GQD), prepared via eco-efficient processes, is one of the promising graphitic-organic matters that have the potential to provide greener solutions for replacing metal-based battery electrodes. However, the utilization of GQDs as electroactive materials has been limited; their redox behaviors associated with the electronic bandgap property from the sp2 carbon subdomains, surrounded by functional groups, are yet to be understood. Here, the experimental realization of a subdomained GQD-based anode with stable cyclability over 1000 cycles, combined with theoretical calculations, enables a better understanding of the decisive impact of controlled redox site distributions on battery performance. The GQDs are further employed in cathode as a platform for full utilization of inherent electrochemical activity of bio-inspired redox-active organic motifs, phenoxazine. Using the GQD-derived anode and cathode, an all-GQD battery achieves a high energy density of 290 Wh kgcathode -1 (160 Wh kgcathode+anode -1 ), demonstrating an effective way to improve reaction reversibility and energy density of sustainable, metal-free batteries.

Anomalous Dynamical Phase Transitions of the Ising Model Studied by the Nonequilibrium Ensemble Method: Freezing-by-Heating and Permanent Liquid.

We investigate the nonequilibrium, dynamical phase transition behavior of the one-dimensional Ising model, using the trajectory ensemble approach in the context of the large deviation theory. We introduce a double-biased ensemble, named the s, g-ensemble, based on nonequilibrium steady-state trajectories. The ensemble invokes the time-integrated, trajectory energy as an order parameter, coupled to its conjugate g-field in addition to the dynamical activity and its conjugate field s in the trajectory space. Using the dynamical free energy obtained from the large deviation formalism, we explore the rich behaviors of the dynamical phase transition of the 1D Ising model in the (s, g, T) parameter space, with T being temperature. Among other features, we discover that novel, anomalous dynamical phase transitions are possible due to the decoupling between the dynamical activity and trajectory energy under specific conditions. In particular, we observe that the system exhibits a freezing-by-heating phenomenon as the dynamical activity decreases with temperature under a specific condition. We also find a permanent liquid phase when the equilibrium temperature and the nonequilibrium g-field are exactly balanced against each other. Our results provide a useful tool for exploring the dynamical phase transition phenomena to be investigated in various systems.

Enhanced Sampling for Free Energy Profiles with Post-Transition-State Bifurcations.

We present a strategy to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive density functional theory-level ab initio molecular dynamics simulations, we obtain accurate energetics by utilizing a free energy perturbation scheme and deep learning estimator for the single-point energies of substrate configurations. Using a pair of easily interpretable collective variables, we present a quantitative free energy surface that is compatible with harmonic transition state theory calculations and in which the bifurcations are clearly visible. We demonstrate our approach with the example of the SpnF-catalyzed Diels-Alder reaction, a cycloaddition reaction in which post-transition-state bifurcation leads to the [4+2] as well as the [6+4] cycloadduct. We obtain the free energy landscapes for different stereochemical reaction pathways and characterize the mechanistic continuum between relevant reaction channels without explicitly searching for the pertinent transition state structures.

Molecular electrostatic potential as a general and versatile indicator for electronic substituent effects: statistical analysis and applications.

It is necessary to quantitatively determine substituent effects to accurately elucidate reaction mechanisms in the field of organic chemistry. This paper reports that the molecular electrostatic potential (MESP) can be used as a general and versatile measure for the substituent effects in various chemical reactions by performing extensive density functional theory (DFT) calculations for more than 400 molecules, followed by statistical analyses. We observed a robust and linear correlation between the electrostatic potential and the substituent parameters for various cases of reactive systems, regardless of the DFT functionals, basis sets, and solvation models used. In addition, we statistically analysed the normality of the residuals from the linear regression to demonstrate that strong linear relationships hold universally, which indicates that the electrostatic potential can serve as a physically meaningful quantity for the predictive estimation of substituent effects. In contrast, conventionally used methods based on the charge deviation in the aromatic carbons, as computed using various charge analysis methods, (e.g., Hirshfeld charge analysis) do not demonstrate the statistical normality. Furthermore, we illustrate that MESP can be extensively adopted to strengthen the validity of the linear free energy relationships (LFERs) under various chemical conditions. The results revealed that the MESP shift derived by a functional group on a mono-substituted benzene ring is a strong predictor for the substituent effects on the electronic behaviours in chemical reactions; thus, it can serve as an alternative to other empirical parameters such as the Hammett or Swain-Lupton parameters, or the charge shift.

Reaction-path statistical mechanics of enzymatic kinetics.

We introduce a reaction-path statistical mechanics formalism based on the principle of large deviations to quantify the kinetics of single-molecule enzymatic reaction processes under the Michaelis-Menten mechanism, which exemplifies an out-of-equilibrium process in the living system. Our theoretical approach begins with the principle of equal a priori probabilities and defines the reaction path entropy to construct a new nonequilibrium ensemble as a collection of possible chemical reaction paths. As a result, we evaluate a variety of path-based partition functions and free energies by using the formalism of statistical mechanics. They allow us to calculate the timescales of a given enzymatic reaction, even in the absence of an explicit boundary condition that is necessary for the equilibrium ensemble. We also consider the large deviation theory under a closed-boundary condition of the fixed observation time to quantify the enzyme-substrate unbinding rates. The result demonstrates the presence of a phase-separation-like, bimodal behavior in unbinding events at a finite timescale, and the behavior vanishes as its rate function converges to a single phase in the long-time limit.

Dynamics and Entropy of Cyclohexane Rings Control pH-Responsive Reactivity.

Activation entropy (ΔS ‡) is not normally considered the main factor in determining the reactivity of unimolecular reactions. Here, we report that the intramolecular degradation of six-membered ring compounds is mainly determined by the ΔS ‡, which is strongly influenced by the ring-flipping motion and substituent geometry. Starting from the unique difference between the pH-dependent degradation kinetics of geometric isomers of 1,2-cyclohexanecarboxylic acid amide (1,2-CHCAA), where only the cis isomer can readily degrade under weakly acidic conditions (pH < 5.5), we found that the difference originated from the large difference in ΔS ‡ of 16.02 cal·mol-1·K-1. While cis-1,2-CHCAA maintains a preference for the classical chair cyclohexane conformation, trans-1,2-CHCAA shows dynamic interconversion between the chair and twisted boat conformations, which was supported by both MD simulations and VT-NMR analysis. Steric repulsion between the bulky 1,2-substituents of the trans isomer is one of the main reasons for the reduced energy barrier between ring conformations that facilitates dynamic ring inversion motions. Consequently, the more dynamic trans isomer exhibits much a larger loss in entropy during the activation process due to the prepositioning of the reactant than the cis isomer, and the pH-dependent degradation of the trans isomer is effectively suppressed. When the ring inversion motion is inhibited by an additional methyl substituent on the cyclohexane ring, the pH degradability can be dramatically enhanced for even the trans isomer. This study shows a unique example in which spatial arrangement and dynamic properties can strongly influence molecular reactivity in unimolecular reactions, and it will be helpful for the future design of a reactive structure depending on dynamic conformational changes.

MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learning.

Recent advances in machine learning technologies and their applications have led to the development of diverse structure-property relationship models for crucial chemical properties. The solvation free energy is one of them. Here, we introduce a novel ML-based solvation model, which calculates the solvation energy from pairwise atomistic interactions. The novelty of the proposed model consists of a simple architecture: two encoding functions extract atomic feature vectors from the given chemical structure, while the inner product between the two atomistic feature vectors calculates their interactions. The results of 6239 experimental measurements achieve outstanding performance and transferability for enlarging training data owing to its solvent-non-specific nature. An analysis of the interaction map shows that our model has significant potential for producing group contributions on the solvation energy, which indicates that the model provides not only predictions of target properties but also more detailed physicochemical insights.

A novel germline mutation in hMLH1 in three Korean women with endometrial cancer in a family of Lynch syndrome: case report and literature review.

BACKGROUND: Endometrial cancer is often the sentinel cancer in women with Lynch syndrome, among which endometrioid endometrial cancer is the most common. We found a Korean case of uterine carcinosarcoma associated with Lynch syndrome. And we reviewed 27 Korean women with endometrial cancer associated with Lynch syndrome already released in case report so far. CASE PRESENTATION: The proband, a 45-year-old Korean woman received treatment for endometrioid adenocarcinoma. Her older sister and niece were treated for endometrioid adenocarcinoma and carcinosarcoma, respectively. Family history met the Amsterdam II criteria and immunohistochemical analysis revealed a loss of MLH1 and PMS2. They all harbored a previously unreported germline likely pathogenic variant in c.1367delC in MLH1. They underwent staging operations including total hysterectomy, bilateral salpingo-oophorectomy, pelvic/paraaortic lymph node dissection, and washing cytology. All three women were healthy without evidence of relapse for over 4 years. CONCLUSION: This report indicates a novel germline c.1367delC variant in MLH1, and presents a Korean case of uterine carcinosarcoma associated with Lynch syndrome. Furthermore, the c.1757_1758insC variant in MLH1 was suggested as a founder mutation in Lynch syndrome in Korean women.

Sequence-Dependent Kink Formation in Short DNA Loops: Theory and Molecular Dynamics Simulations.

Kink formation is essential in highly bent DNA complexed with gene regulatory proteins such as histones to release the bending stress stored within the DNA duplex. Local opening of the double-stranded DNA creates a sharp turn along the specific sequence, which leads to the global bending of the DNA strand. Despite the critical role of kink formation, it is still challenging to predict the position of kink formation for a given DNA sequence. In this study, we propose a theoretical model and perform molecular dynamics simulations to quantify the sequence-dependent kink probability of a strongly bent DNA. By incorporating the elastic bending energy and the sequence-specific thermodynamic parameters, we investigate the importance of the DNA sequence on kink formation. We find that the sequence with TA dinucleotide repeats flanked by GC steps increases the kink propensity by more than an order of magnitude under the same bending stress. The number of base pairs involved in the local opening is found to be coupled with the sequence-specific bubble formation free energy. Our study elucidates the molecular origin of the sequence heterogeneity on kink formation, which is fundamental to understanding protein-DNA recognition.

Vertically Aligned 2D MoS2 Layers with Strain-Engineered Serpentine Patterns for High-Performance Stretchable Gas Sensors: Experimental and Theoretical Demonstration.

Two-dimensional (2D) molybdenum disulfide (MoS2) with vertically aligned (VA) layers exhibits significantly enriched surface-exposed edge sites with an abundance of dangling bonds owing to its intrinsic crystallographic anisotropy. Such structural variation renders the material with exceptionally high chemical reactivity and chemisorption ability, making it particularly attractive for high-performance electrochemical sensing. This superior property can be further promoted as far as it is integrated on mechanically stretchable substrates well retaining its surface-exposed defective edges, projecting opportunities for a wide range of applications utilizing its structural uniqueness and mechanical flexibility. In this work, we explored VA-2D MoS2 layers configured in laterally stretchable forms for multifunctional nitrogen dioxide (NO2) gas sensors. Large-area (>cm2) VA-2D MoS2 layers grown by a chemical vapor deposition (CVD) method were directly integrated onto a variety of flexible substrates with serpentine patterns judiciously designed to accommodate a large degree of tensile strain. These uniquely structured VA-2D MoS2 layers were demonstrated to be highly sensitive to NO2 gas of controlled concentration preserving their intrinsic structural and chemical integrity, e.g., significant current response ratios of ∼160-380% upon the introduction of NO2 at a level of 5-30 ppm. Remarkably, they exhibited such a high sensitivity even under lateral stretching up to 40% strain, significantly outperforming previously reported 2D MoS2 layer-based NO2 gas sensors of any structural forms. Underlying principles for the experimentally observed superiority were theoretically unveiled by density functional theory (DFT) calculation and finite element method (FEM) analysis. The intrinsic high sensitivity and large stretchability of VA-2D MoS2 layers confirmed in this study are believed to be applicable in sensing diverse gas species, greatly broadening their versatility in stretchable and wearable technologies.

Coarse-graining strategy for modeling effective, highly diffusive fluids with reduced polydispersity: A dynamical study.

We present a coarse-graining strategy for reducing the number of particle species in mixtures to achieve a simpler system with higher diffusion while preserving the total particle number and characteristic dynamic features. As a system of application, we chose the bidisperse Lennard-Jones-like mixture, discovered by Kob and Andersen [Phys. Rev. Lett. 73, 1376 (1994)], possessing a slow dynamics due to the fluid's multi-component character with its apparently unconventional choice for the pair potential of the type-A-type-B arrangement. We further established in a so-formed coarse-grained and temperature-independent monodisperse system an equilibrium structure with a radial distribution function resembling its mixture counterpart. This one-component system further possesses similar dynamic features such as glass transition temperature and critical exponents while subjected to Newtonian mechanics. This strategy may finally lead to the manufacturing of new nanoparticle/colloidal fluids by experimentally modeling only the outcoming effective pair potential(s) and no other macroscopic quantity.

Efficacy of fetal cardiac axis evaluation in the first trimester as a screening tool for congenital heart defect or aneuploidy.

OBJECTIVE: To prove the efficacy of determining the abnormal fetal cardiac axis for screening congenital heart defects (CHDs) and predicting fetal aneuploidy at 11.0 to 13.6 weeks of pregnancy. METHODS: This retrospective study was performed at a single high-risk pregnancy center. The fetal cardiac axis was evaluated between 11.0 and 13.6 weeks of gestation in 142 fetuses. The cardiac axis in a 4-chamber view was measured as the angle between the line tracing the long axis of the heart and the line bisecting the thorax in the anteroposterior direction. A CHD was confirmed based on the second- to third-trimester fetal status or postnatal imaging. Aneuploidy was diagnosed using chorionic villus sampling, amniocentesis, or genetic testing after birth. Fisher's exact test was performed to assess the association between the fetal cardiac axis and the abnormal fetal status. A 2-way contingence table analysis was performed to confirm the efficacy of the fetal cardiac axis as a screening tool. RESULTS: Among the 142 fetuses, 10 had a CHD while 17 had aneuploidy. The abnormal fetal cardiac axis was significantly associated with CHDs (P=0.013) and aneuploidy (P=0.010). None of the fetuses with CHDs or aneuploidy had an isolated abnormal cardiac axis alone without other sonographic findings. The sensitivity of the fetal cardiac axis was 50.0% for CHDs and 41.2% for aneuploidy. CONCLUSION: The fetal cardiac axis can be an additional helpful tool for prenatal screening of CHDs and aneuploidy in the first trimester.

Thickness-Independent Semiconducting-to-Metallic Conversion in Wafer-Scale Two-Dimensional PtSe2 Layers by Plasma-Driven Chalcogen Defect Engineering.

Platinum diselenide (PtSe2) is an emerging class of two-dimensional (2D) transition-metal dichalcogenide (TMD) crystals recently gaining substantial interest, owing to its extraordinary properties absent in conventional 2D TMD layers. Most interestingly, it exhibits a thickness-dependent semiconducting-to-metallic transition, i.e., thick 2D PtSe2 layers, which are intrinsically metallic, become semiconducting with their thickness reduced below a certain point. Realizing both semiconducting and metallic phases within identical 2D PtSe2 layers in a spatially well-controlled manner offers unprecedented opportunities toward atomically thin tailored electronic junctions, unattainable with conventional materials. In this study, beyond this thickness-dependent intrinsic semiconducting-to-metallic transition of 2D PtSe2 layers, we demonstrate that controlled plasma irradiation can "externally" achieve such tunable carrier transports. We grew wafer-scale very thin (a few nm) 2D PtSe2 layers by a chemical vapor deposition (CVD) method and confirmed their intrinsic semiconducting properties. We then irradiated the material with argon (Ar) plasma, which was intended to make it more semiconducting by thickness reduction. Surprisingly, we discovered a reversed transition of semiconducting to metallic, which is opposite to the prediction concerning their intrinsic thickness-dependent carrier transports. Through extensive structural and chemical characterization, we identified that the plasma irradiation introduces a large concentration of near-atomic defects and selenium (Se) vacancies in initially stoichiometric 2D PtSe2 layers. Furthermore, we performed density functional theory (DFT) calculations and clarified that the band-gap energy of such defective 2D PtSe2 layers gradually decreases with increasing defect concentration and dimensions, accompanying a large number of midgap energy states. This corroborative experimental and theoretical study decisively verifies the fundamental mechanism for this externally controlled semiconducting-to-metallic transition in large-area CVD-grown 2D PtSe2 layers, greatly broadening their versatility for futuristic electronics.

Wafer-Scale Growth of 2D PtTe2 with Layer Orientation Tunable High Electrical Conductivity and Superior Hydrophobicity.

Platinum ditelluride (PtTe2) is an emerging semimetallic two-dimensional (2D) transition-metal dichalcogenide (TMDC) crystal with intriguing band structures and unusual topological properties. Despite much devoted efforts, scalable and controllable synthesis of large-area 2D PtTe2 with well-defined layer orientation has not been established, leaving its projected structure-property relationship largely unclarified. Herein, we report a scalable low-temperature growth of 2D PtTe2 layers on an area greater than a few square centimeters by reacting Pt thin films of controlled thickness with vaporized tellurium at 400 °C. We systematically investigated their thickness-dependent 2D layer orientation as well as its correlated electrical conductivity and surface property. We unveil that 2D PtTe2 layers undergo three distinct growth mode transitions, i.e., horizontally aligned holey layers, continuous layer-by-layer lateral growth, and horizontal-to-vertical layer transition. This growth transition is a consequence of competing thermodynamic and kinetic factors dictated by accumulating internal strain, analogous to the transition of Frank-van der Merwe (FM) to Stranski-Krastanov (SK) growth in epitaxial thin-film models. The exclusive role of the strain on dictating 2D layer orientation has been quantitatively verified by the transmission electron microscopy (TEM) strain mapping analysis. These centimeter-scale 2D PtTe2 layers exhibit layer orientation tunable metallic transports yielding the highest value of ∼1.7 × 106 S/m at a certain critical thickness, supported by a combined verification of density functional theory (DFT) and electrical measurements. Moreover, they show intrinsically high hydrophobicity manifested by the water contact angle (WCA) value up to ∼117°, which is the highest among all reported 2D TMDCs of comparable dimensions and geometries. Accordingly, this study confirms the high material quality of these emerging large-area 2D PtTe2 layers, projecting vast opportunities employing their tunable layer morphology and semimetallic properties from investigations of novel quantum phenomena to applications in electrocatalysis.

The effect of visceral fat on the hemodilution effect of serum carcinoembryonic antigen in Korean population.

OBJECTIVE: To investigate the relationship between visceral fat and the hemodilution effect of carcinoembryonic antigen in both sexes. METHODS: A total of 15,340 females and 20,024 males who visited the health promotion center at Chung-Ang University Hospital from 2011 to 2014 were retrospectively collected. Correlation analysis and chi-square test for linear by linear association were used to determine the correlation between carcinoembryonic antigen concentration, carcinoembryonic antigen mass and visceral fat. Multivariable linear regression analysis was used to calculate the mean of carcinoembryonic antigen concentration and the mean of carcinoembryonic antigen mass, reflecting age, aspartate aminotransferase, alanine aminotransferase, creatinine, body fat percentage, body mass index, lean body mass and waist circumference as confounding variables. RESULTS: Higher body mass index was related with lower carcinoembryonic antigen concentration in men (r = -0.019, P = 0.019), but higher carcinoembryonic antigen concentration in women (r = 0.084, P<0.001). Average of waist circumference for male is greater than that of female (P<0.01). Average of body fat percentage for male is lesser than that of female (P<0.01). Male lean body mass mean is larger than that of women (P<0.01). Increased waist circumference was significantly associated with higher carcinoembryonic antigen mass in both female and male (P<0.001 for trend). Postmenopausal women might be more likely to have increased carcinoembryonic antigen mass and carcinoembryonic antigen concentration (P<0.001 for trend). CONCLUSIONS: This study suggests that visceral fat may increase total amount of CEA in the body. Visceral fat should be taken into account when evaluating serum CEA levels in both sexes.

Many-chain effects on the co-nonsolvency of polymer brushes in a good solvent mixture.

Polymer brushes normally swell in a good solvent and collapse in a poor solvent. An abnormal response of polymer brushes, so-called co-nonsolvency, is the phenomenon where the brush counter-intuitively collapses in a good solvent mixture. In this work, we employed molecular dynamics simulations to investigate the structural properties of the grafted polymers in the occurrence of co-nonsolvency. Brushes with various grafting densities were considered to study the effect of topologically excluded volumes on the co-nonsolvency. We found that the brush height follows a novel scaling behavior of the grafting density h ∼ σg0.71 in the co-nonsolvent mixture. Using the scaling exponent and Alexander-de Gennes theory, an analytic function that predicts the monomer density was obtained. The many-chain effects in the co-nonsolvent lead to the formation of both intermolecular and intramolecular bridging structures. Increasing the grafting density entails lower looping events occuring because of the intermolcular bridging, causing diverse structural properties. We report how the average thickness, the polymer orientation, and the looping probability vary as the grafting density increases. Based on these observations, we constructed a phase diagram of the polymer brush system using the average thickness and orientation as order parameters. Our simulations and analytical results reveal the nature of co-nonsolvency in polymer brushes in an explicit way and will help to provide practical guidelines for applications such as drug delivery and sensor devices.

Biological Nicotinamide Cofactor as a Redox-Active Motif for Reversible Electrochemical Energy Storage.

Nicotinamide adenine dinucleotide (NAD+ ) is one of the most well-known redox cofactors carrying electrons. Now, it is reported that the intrinsically charged NAD+ motif can serve as an active electrode in electrochemical lithium cells. By anchoring the NAD+ motif by the anion incorporation, redox activity of the NAD+ is successfully implemented in conventional batteries, exhibiting the average voltage of 2.3 V. The operating voltage and capacity are tunable by altering the anchoring anion species without modifying the redox center itself. This work not only demonstrates the redox capability of NAD+ , but also suggests that anchoring the charged molecules with anion incorporation is a viable new approach to exploit various charged biological cofactors in rechargeable battery systems.