Quantification and Neutralization of the Interfacial Electrostatic Potential and Visualization of the Dispersion Interaction in Visualization of the Interfacial Electrostatic Complementarity.

Visualization of the interfacial electrostatic complementarity (VIINEC) is a quantum chemistry-based method to examine protein-protein interactions (PPI). In VIINEC, the electrostatic complementarity between proteins at the interface is visually and quantitatively evaluated using the partial electrostatic potential (pESP), which is defined based on the fragment molecular orbital method. In this work, new quantification and neutralization methods of the pESP were proposed together with a method to visualize the dispersion interaction. The reliability and efficiency of these methods were evaluated using 17 models of the complex. It was found that the quantification of the electrostatic complementarity with the pESP using the new neutralization method has a high correlation with the interaction energy, supporting the reliability of VIINEC. As an illustrative example, the PPI between a major histocompatibility complex class I molecule and a T-cell receptor was examined, which demonstrated the value of VIINEC in chemical and biological research.

Effects of experimental situation on group cooperation and individual performance: Comparing laboratory and online experiments.

With the spread of online behavioral experiments, estimating the effects of experimental situations and sample heterogeneity is increasing in discussions of the generalizability of data. In this study, we examined how the experimental situations (laboratory/online) affected group cooperation and individual performances. The participants were Japanese university students, randomly assigned to laboratory or online experiments. For the group cooperation task, they were asked to perform the public goods game with or without punishment, but no effect of the experimental situation was found both for cooperative and punitive behaviors. For the individual tasks, participants were asked to perform tasks including a creative task and a dull task. We manipulated the presence or absence of an external incentive. As a result, there was no significant difference between the experimental situations with one exception: only in the laboratory situation was the performance of the difficult creative task lower in the presence of an external incentive. Furthermore, we conducted as an additional experiment using the same treatments for a Japanese online-worker sample. This sample was less cooperative in the public goods game than the student sample, both with and without punishment. In addition, the presence of external incentives facilitated performance of the online-worker sample only for the dull task. We discuss the similarities and differences with previous studies that examined the effects of experimental situations and sample heterogeneity, and the implications for remote work in the real world.

Interaction Analysis on the SARS-CoV-2 Spike Protein Receptor Binding Domain Using Visualization of the Interfacial Electrostatic Complementarity.

Visualization of the interfacial electrostatic complementarity (VIINEC) is a recently developed method for analyzing protein-protein interactions using electrostatic potential (ESP) calculated via the ab initio fragment molecular orbital method. In this Letter, the molecular interactions of the receptor-binding domain (RBD) of the SARS-CoV-2 spike protein with human angiotensin-converting enzyme 2 (ACE2) and B38 neutralizing antibody were examined as an illustrative application of VIINEC. The results of VIINEC revealed that the E484 of RBD has a role in making a local electrostatic complementary with ACE2 at the protein-protein interface, while it causes a considerable repulsive electrostatic interaction. Furthermore, the calculated ESP map at the interface of the RBD/B38 complex was significantly different from that of the RBD/ACE2 complex, which is discussed herein in association with the mechanism of the specificity of the antibody binding to the target protein.

Functional and Structural Outcomes After Retears of Arthroscopically Repaired Large and Massive Rotator Cuff Tears.

BACKGROUND: Most studies have shown acceptable clinical results in patients with large or massive tears treated by arthroscopic rotator cuff repair (ARCR); however, the effects of retears after surgery in these patients remain unknown. PURPOSE: To evaluate functional and structural outcomes after retears of large and massive rotator cuff tears treated by ARCR. STUDY DESIGN: Case series; Level of evidence, 4. METHODS: A total of 196 consecutive patients with large to massive rotator cuff tears underwent physical examination and magnetic resonance imaging before and after ARCR at 6, 12, and 24 months. Of these, 9 patients were lost at 6 months after surgery. Therefore, 187 patients were followed up for 24 months after surgery; 148 patients showed no postsurgical ruptures. Consequently, the remaining 39 patients with postsurgical ruptures were included in this study (mean age at surgery, 64.2 ± 8.7 years). Functional outcome measures comprised the University of California, Los Angeles (UCLA) and Japanese Orthopaedic Association (JOA) scores. Structural outcome measures consisted of the global fatty degeneration index (GFDI), mediolateral tear size, and residual tendon attachment area as evaluated by our own scoring system. RESULTS: The mean UCLA and JOA scores significantly improved from 16.3 ± 3.9 and 63.2 ± 10.7 preoperatively to 27.9 ± 5.5 (P < .0001) and 84.5 ± 9.4 (P < .0001) at final follow-up, respectively. The mean mediolateral tear size (P = .03, .02, and .02, respectively) and residual tendon attachment area (P = .04, .03, and .04, respectively) significantly improved from preoperatively to 6, 12, and 24 months postoperatively. The correlation analysis between the functional and structural variables confirmed significant associations between the residual tendon attachment area, the JOA and UCLA scores at 24 months postoperatively, and the preoperative GFDI (r = -0.81 to 0.78). CONCLUSION: The residual tendon attachment area after a retear was significantly larger at 24 months after surgery than before surgery. In addition, significant associations were confirmed between preoperative fatty degeneration, the residual tendon attachment area, and functional outcomes after a retear. These results may explain why functional outcomes significantly improved even after retears in this series.

Visualization of the Interfacial Electrostatic Complementarity: A Method for Analysis of Protein-Protein Interaction Based on Ab Initio Quantum Chemical Calculations.

In this study, we report a method for analyzing the protein-protein interaction based on ab initio quantum chemical calculations, which we refer to as "Visualization of the interfacial electrostatic complementarity (VIINEC)." This method visually provides the electrostatic complementarity at the protein-protein interface; in addition, the ratio of the attractive interaction is calculated. Illustrative calculations revealed that VIINEC could successfully quantify the electronic induced fit owing complex formation, which was responsible for 5%-10% of the total electrostatic complementarity. Furthermore, the contribution of each amino acid to the electrostatic complementarity was evaluated, providing useful information for various applications, including rational antibody designs. Interestingly, a part of the mechanism causing the specificity of the protein-protein bindings was also demonstrated using VIINEC. This is an important achievement of this study because the specificity of the biomolecular interactions is essential for biological functions.

Midterm Functional and Structural Outcomes of Large/Massive Cuff Tears Treated by Arthroscopic Partial Repair.

BACKGROUND: Previous studies have shown good clinical outcomes in patients with irreparable large or massive rotator cuff tears treated using arthroscopic partial repair (APR); however, few studies have evaluated both functional and structural outcomes in these patients. PURPOSE: To evaluate both functional and structural outcomes in patients with large or massive rotator cuff tears treated using APR. STUDY DESIGN: Case series; Level of evidence, 4. METHODS: Between March 2009 and November 2016, a total of 30 patients underwent APR because of the irreparability of their large or massive rotator cuff tears during surgery. Of these patients, 24 completed the minimum 24-month follow-up (mean, 61.8 ± 27.1 months; range, 24-112 months) and were included in this study. Functional outcome measures included the Japanese Orthopaedic Association (JOA) and University of California Los Angeles (UCLA) scores and the visual analog scale for pain. Structural outcome measures comprised preoperative fatty degeneration, mediolateral tear size, residual tendon attachment area, and glenohumeral (GH) arthritic changes evaluated on magnetic resonance imaging scans or plain radiographs before and after surgery. Functional and structural outcomes were evaluated preoperatively, at 3 months postoperatively, and at the final follow-up. RESULTS: The JOA scores for all patients significantly improved from 67.9 ± 11.3 preoperatively to 85.4 ± 15.6 postoperatively (P < .0001). Similarly, the UCLA scores significantly improved from 15.8 ± 4.20 preoperatively to 29 ± 6.69 at final follow-up postoperatively (P < .0001). The mediolateral tear size were significantly decreased at 3 months postoperatively (P < .001) and at the final follow-up (P < .001). Compared with preoperative scores, the novel score evaluating the residual tendon attachment area improved from 3.08 ± 0.46 to 3.54 ± 0.41 (P < .001) after surgery overall, although it significantly deteriorated from 3 months postoperatively to the final follow-up. GH osteoarthritis progressed in 6 patients (25%). Patients who developed osteoarthritis had lower JOA and UCLA scores than did those who did not (JOA, P = .010; UCLA, P = .037). CONCLUSION: In irreparable large or massive rotator cuff tears treated using APR, functional outcome improved after surgery. Although the residual tendon attachment area improved, functional outcome after APR corresponded to the GH alterations at the midterm follow-up. Longer-term follow-up is needed to further elucidate the effect of APR on clinical outcomes in these patients.

Magic Curiosity Arousing Tricks (MagicCATs): A novel stimulus collection to induce epistemic emotions.

There has been considerable interest in empirical research on epistemic emotions, i.e., emotions related to knowledge-generating qualities of cognitive tasks and activities such as curiosity, interest, and surprise. One big challenge when studying epistemic emotions is systematically inducting these emotions in restricted experimental settings. The current study created a novel stimulus set called Magic Curiosity Arousing Tricks (MagicCATs): a collection of 166 short magic trick video clips that aim to induce a variety of epistemic emotions. MagicCATs are freely available for research and can be used in a variety of ways to examine epistemic emotions. Rating data also support that the magic tricks elicit a variety of epistemic emotions with sufficient inter-stimulus variability, demonstrating good psychometric properties for their use in psychological experiments.

Socio-Ecological Hypothesis of Reconciliation: Cultural, Individual, and Situational Variations in Willingness to Accept Apology or Compensation.

The main goal of the present research is to examine socio-ecological hypothesis on apology and compensation. Specifically, we conducted four studies to test the idea that an apology is an effective means to induce reconciliation in a residentially stable community, whereas compensation is an effective means in a residentially mobile community. In Studies 1, 2a, and 2b, American and Japanese participants (national difference in mobility; Study 1) or non-movers and movers (within-nation difference in mobility; Studies 2a and 2b) imagined the situations in which they were hurt by their friends and rated to what extent they would be willing to maintain their friendships upon receipt of apology or compensation. The results showed that compensation was more effective in appeasing residentially mobile people (i.e., Americans and movers) than stable people (i.e., Japanese and non-movers), while apology was slightly more effective appeasing residentially stable people than residentially mobile people (significant in Study 1; not significant in Studies 2a and 2b). In Study 3, by conducting an economics game experiment, we directly tested the hypothesis that mobility would impair the effectiveness of apology and enhance the effectiveness of compensation. The results again partially supported our hypothesis: In the high mobility condition, compensation increased one's willingness to continue the relationship with the offender, when compared to willingness in the low mobility condition. The importance of socio-ecological perspective on the forgiveness literature is discussed.

The role of peer reward and punishment for public goods problems in a localized society.

Cooperation in social dilemmas can be sustained if individuals are effectively rewarded or punished from peers within the group. However, as group size increases, we inevitably face localization, in which a global group is divided into several localized groups. In such societies, members can reward and punish only neighbors within the same localized group, while cooperation for social dilemmas should be solved through global group involvement. In this situation, the global group and the local group are not always equal in terms of welfare, and situations can arise in which cooperation is beneficial for the global group but not for the local group. We predict that in such a locally inefficient situation, peer reward and punishment cannot function to sustain global cooperation. We conducted an experiment in which 16 group members played a public goods game incorporating peer reward and punishment. We manipulated the range of peer reward and punishment (only local members/all global members) and payoff structure (locally efficient/locally inefficient). We found that high cooperation was not achieved and that peer reward and punishment did not function when, and only when, the group was divided into localized groups and the payoff structure was locally inefficient.

Shared striatal activity in decisions to satisfy curiosity and hunger at the risk of electric shocks.

Curiosity is often portrayed as a desirable feature of human faculty. However, curiosity may come at a cost that sometimes puts people in harmful situations. Here, using a set of behavioural and neuroimaging experiments with stimuli that strongly trigger curiosity (for example, magic tricks), we examine the psychological and neural mechanisms underlying the motivational effect of curiosity. We consistently demonstrate that across different samples, people are indeed willing to gamble, subjecting themselves to electric shocks to satisfy their curiosity for trivial knowledge that carries no apparent instrumental value. Also, this influence of curiosity shares common neural mechanisms with that of hunger for food. In particular, we show that acceptance (compared to rejection) of curiosity-driven or incentive-driven gambles is accompanied by enhanced activity in the ventral striatum when curiosity or hunger was elicited, which extends into the dorsal striatum when participants made a decision.

Punishing second-order free riders before first-order free riders: The effect of pool punishment priority on cooperation.

Second-order free riders, who do not owe punishment cost to first-order free riders in public goods games, lead to low cooperation. Previous studies suggest that for stable cooperation, it is critical to have a pool punishment system with second-order punishment, which gathers resources from group members and punishes second-order free riders as well as first-order free riders. In this study, we focus on the priority of punishment. We hypothesize that the pool punishment system that prioritizes second-order punishment is more likely to achieve cooperation than the system that prioritizes first-order punishment, because the former is more likely to obtain sufficient punishment resources. In the experiments, we compare four pool punishment systems: 1To2 (first-order punishment to second-order punishment), 2To1 (second-order punishment to first-order punishment), 1ONLY (first-order punishment only), and 2ONLY (second-order punishment only). We find that the 2To1 and 2ONLY systems can receive more support than the 1To2 and 1ONLY systems and only the 2To1 system can achieve high cooperation. However, the effect of priority of second-order punishment is observed only when the punishment ratio (PR) is low (Experiment 1), not high (Experiment 2), in which the punishment resource is relatively abundant.

Solving the second-order free rider problem in a public goods game: An experiment using a leader support system.

Punishment of non-cooperators-free riders-can lead to high cooperation in public goods games (PGG). However, second-order free riders, who do not pay punishment costs, reduce the effectiveness of punishment. Here we introduce a "leader support system," in which one group leader can freely punish group followers using capital pooled through the support of group followers. In our experiment, participants engage in three stages repeatedly: a PGG stage in which followers decide to cooperate for their group; a support stage in which followers decide whether to support the leader; and a punishment stage in which the leader can punish any follower. We compare a support-present condition with a no-support condition, in which there is an external source for the leader's punishment. The results show that punishment occurs more frequently in the support-present condition than the no-support condition. Within the former, both higher cooperation and higher support for a leader are achieved under linkage-type leaders-who punish both non-cooperators and non-supporters. In addition, linkage-type leaders themselves earn higher profits than other leader types because they withdraw more support. This means that leaders who effectively punish followers could increase their own benefits and the second-order free rider problem would be solved.

Institutionalize Reciprocity to Overcome the Public Goods Provision Problem.

Cooperation is fundamental to human societies, and one of the important paths for its emergence and maintenance is reciprocity. In prisoner's dilemma (PD) experiments, reciprocal strategies are often effective at attaining and maintaining high cooperation. In many public goods (PG) games or n-person PD experiments, however, reciprocal strategies are not successful at engendering cooperation. In the present paper, we attribute this difficulty to a coordination problem against free riding among reciprocators: Because it is difficult for the reciprocators to coordinate their behaviors against free riders, this may lead to inequality among players, which will demotivate them from cooperating in future rounds. We propose a new mechanism, institutionalized reciprocity (IR), which refers to embedding the reciprocal strategy as an institution (i.e., institutionalizing the reciprocal strategy). We experimentally demonstrate that IR can prevent groups of reciprocators from falling into coordination failure and achieve high cooperation in PG games. In conclusion, we argue that a natural extension of the present study will be to investigate the possibility of IR to serve as a collective punishment system.

Effects of facial expression and gaze direction on approach-avoidance behaviour.

Humans must coordinate approach-avoidance behaviours with the social cues that elicit them, such as facial expressions and gaze direction. We hypothesised that when someone is observed looking in a particular direction with a happy expression, the observer would tend to approach that direction, but that when someone is observed looking in a particular direction with a fearful expression, the observer would tend to avoid that direction. Twenty-eight participants viewed stimulus faces with averted gazes and happy or fearful expressions on a computer screen. Participants were asked to grasp (approach) or withdraw from (avoid) a left- or right-hand button depending on the stimulus face's expression. The results were consistent with our hypotheses about avoidance responses, but not with respect to approach responses. Links between social cues and adaptive behaviour are discussed.

Cognitive adaptations for gathering-related navigation in humans.

Current research increasingly suggests that spatial cognition in humans is accomplished by many specialized mechanisms, each designed to solve a particular adaptive problem. A major adaptive problem for our hominin ancestors, particularly females, was the need to efficiently gather immobile foods which could vary greatly in quality, quantity, spatial location and temporal availability. We propose a cognitive model of a navigational gathering adaptation in humans and test its predictions in samples from the US and Japan. Our results are uniformly supportive: the human mind appears equipped with a navigational gathering adaptation that encodes the location of gatherable foods into spatial memory. This mechanism appears to be chronically active in women and activated under explicit motivation in men.

Polling the face: prediction and consensus across cultures.

Previous work has shown that individuals agree across cultures on the traits that they infer from faces. Previous work has also shown that inferences from faces can be predictive of important outcomes within cultures. The current research merges these two lines of work. In a series of cross-cultural studies, the authors asked American and Japanese participants to provide naïve inferences of traits from the faces of U.S. political candidates (Studies 1 and 3) and Japanese political candidates (Studies 2 and 4). Perceivers showed high agreement in their ratings of the faces, regardless of culture, and both sets of judgments were predictive of an important ecological outcome (the percentage of votes that each candidate received in the actual election). The traits predicting electoral success differed, however, depending on the targets' culture. Thus, when American and Japanese participants were asked to provide explicit inferences of how likely each candidate would be to win an election (Studies 3-4), judgments were predictive only for same-culture candidates. Attempts to infer the electoral success for the foreign culture showed evidence of self-projection. Therefore, perceivers can reliably infer predictive information from faces but require knowledge about the target's culture to make these predictions accurately.