Doing what others do: norms, science, and collective action on global warming

Does rhetoric highlighting social norms or mentioning science in a communication affect individuals’ beliefs about global warming and/or willingness to take action? We draw from framing theory and collective-interest models of action to motivate hypotheses that are tested in two large web-based survey-experiments using convenience samples. Our results show that attitudes about global warming, support for policies that would reduce carbon emissions, and behavioral intentions to take voluntary action are strongly affected by norm- and science-based interventions. This has implications for information campaigns targeting voluntary efforts to promote lifestyle changes that would reduce greenhouse gas emissions

AI is a viable alternative to high throughput screening: a 318-target study

: High throughput screening (HTS) is routinely used to identify bioactive small molecules. This requires physical compounds, which limits coverage of accessible chemical space. Computational approaches combined with vast on-demand chemical libraries can access far greater chemical space, provided that the predictive accuracy is sufficient to identify useful molecules. Through the largest and most diverse virtual HTS campaign reported to date, comprising 318 individual projects, we demonstrate that our AtomNet® convolutional neural network successfully finds novel hits across every major therapeutic area and protein class. We address historical limitations of computational screening by demonstrating success for target proteins without known binders, high-quality X-ray crystal structures, or manual cherry-picking of compounds. We show that the molecules selected by the AtomNet® model are novel drug-like scaffolds rather than minor modifications to known bioactive compounds. Our empirical results suggest that computational methods can substantially replace HTS as the first step of small-molecule drug discovery

Computational-Based Mechanistic Study and Engineering of Cytochrome P450 MycG for Selective Oxidation of 16-Membered Macrolide Antibiotics

MycG is a cytochrome P450 that performs two sequential oxidation reactions on the 16-membered ring macrolide M-IV. The enzyme evolved to oxidize M-IV preferentially over M-III and M-VI, which differ only by the presence of methoxy vs free hydroxyl groups on one of the macrolide sugar moieties. We utilized a two-pronged computational approach to study both the chemoselective reactivity and substrate specificity of MycG. Density functional theory computations determined that epoxidation of the substrate hampers its ability to undergo C-H abstraction, primarily due to a loss of hyperconjugation in the transition state. Metadynamics and molecular dynamics simulations revealed a hydrophobic sugar-binding pocket that is responsible for substrate recognition/specificity and was not apparent in crystal structures of the enzyme/substrate complex. Computational results also led to the identification of other interactions between the enzyme and its substrates that had not previously been observed in the cocrystal structures. Site-directed mutagenesis was then employed to test the effects of mutations hypothesized to broaden the substrate scope and alter the product profile of MycG. The results of these experiments validated this complementary effort to engineer MycG variants with improved catalytic activity toward earlier stage mycinamicin substrates

Nickel-Catalyzed Coupling of Azoles with Aromatic Nitriles

This manuscript describes the Ni-catalyzed coupling of azoles with aromatic nitriles. The use of BPh₃ promotes these arylations with electronically diverse azoles and benzonitriles. While the nickel catalyst is necessary for the arylations of phenyl oxazoles, arylation of benzoxazoles with some nitriles affords the arylated products even in the absence of the Ni catalyst albeit in lower yield than the catalyzed process. The Ni-catalyzed process exhibits higher rates and a broader scope than the uncatalyzed transformation

Nickel-Catalyzed Coupling of Azoles with Aromatic Nitriles

This manuscript describes the Ni-catalyzed coupling of azoles with aromatic nitriles. The use of BPh₃ promotes these arylations with electronically diverse azoles and benzonitriles. While the nickel catalyst is necessary for the arylations of phenyl oxazoles, arylation of benzoxazoles with some nitriles affords the arylated products even in the absence of the Ni catalyst albeit in lower yield than the catalyzed process. The Ni-catalyzed process exhibits higher rates and a broader scope than the uncatalyzed transformation

The Social Network : How Friends’ Online Behavior and Belongingness Needs Influence Political Activity

Are people more likely to become more politically active through social media when they observe that their friends are active? Previous research has shown that an individual's likelihood of engaging politically is influenced by observations of how friends act through social media, but relatively little is known about how such social influence through social media interacts with personality features. We argue that individuals with high belongingness needs will engage in political activity if they believe that this is expected from the social groups they belong to. To evaluate this hypothesis, a survey experiment was designed (n = 289) in Qualtrics. We had two experimental conditions (friends or extended network) in which we informed participants that the most shared or “liked” online material among their friends or extended network on Facebook was a specific petition. In a control condition, they were informed that they were shown a random petition. To increase the credibility of the manipulation, we asked participants to log into a fictive app that supposedly downloaded their Facebook data. We show that individuals are more likely to engage politically if they observe that their friends have been politically active on Facebook, but only if they have high belongingness needs

Making Decision in Open Communities: Collective Actions in the Public Realm

This special issue is comprised of five articles which explore the modes and forms of decision-making in open communities, i.e. in organizations having loosely coupled, often informal, structures with flexible and permeable boundaries. These communities are emerging in the public realm and performing actions which can be described as a collective. More and more of these organizational environments are perceived to be highly democratic, innovative, and leading to successful social innovations, cohesion processes and governance. The articles represent an attempt to capture the nature of decision environments specific to open communities, and the dynamics of their decisions. The articles discuss characteristics of these communities and how they enable more democratic decisions and, at the same time, identify decision-making constraints that create obstacles for effective collective actions