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View article: A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data Open
Computational blind challenges offer critical, unbiased assessment opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the last decade. We report the outcomes and key insights from…
View article: A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data Open
Computational blind challenges offer critical, unbiased assessment opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the last decade. We report the outcomes and key insights from…
View article: A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data Open
Computational blind challenges offer critical, unbiased assessment opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the last decade. We report the outcomes and key insights from…
View article: A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data Open
Computational blind challenges offer critical, unbiased assessment opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the last decade. We report the outcomes and key insights from…
View article: Non-adiabaticity from first principles: the exact-factorization approach for solids
Non-adiabaticity from first principles: the exact-factorization approach for solids Open
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many physi…
View article: Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs
Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs Open
Pentacene is an important model organic semiconductor in both the singlet exciton fission (SF) and organic electronics communities. We have investigated the effect of changing crystal structure on the SF process, generating multiple triple…
View article: Discovery of potent SARS-CoV-2 nsp3 macrodomain inhibitors uncovers lack of translation to cellular antiviral response
Discovery of potent SARS-CoV-2 nsp3 macrodomain inhibitors uncovers lack of translation to cellular antiviral response Open
A strategy for pandemic preparedness is the development of antivirals against a wide set of viral targets with complementary mechanisms of action. SARS-CoV-2 nsp3-mac1 is a viral macrodomain with ADP-ribosylhydrolase activity, which counte…
View article: Unsupervised learning approach to quantum wavepacket dynamics from coupled temporal-spatial correlations
Unsupervised learning approach to quantum wavepacket dynamics from coupled temporal-spatial correlations Open
Understanding complex quantum dynamics in realistic materials requires insight into the underlying correlations dominating the interactions between the participating particles. Due to the wealth of information involved in these processes, …
View article: Phonon-Driven Femtosecond Dynamics of Excitons in Crystalline Pentacene from First Principles
Phonon-Driven Femtosecond Dynamics of Excitons in Crystalline Pentacene from First Principles Open
Nonradiative exciton relaxation processes are critical for energy transduction and transport in optoelectronic materials, but how these processes are connected to the underlying crystal structure and the associated electron, exciton, and p…
View article: Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors Open
We report the results of the COVID Moonshot, a fully open-science, crowdsourced, and structure-enabled drug discovery campaign targeting the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease. We discovered a noncov…
View article: Phonon-driven femtosecond dynamics of excitons in crystalline pentacene from first principles
Phonon-driven femtosecond dynamics of excitons in crystalline pentacene from first principles Open
Non-radiative exciton relaxation processes are critical for energy transduction efficiencies in optoelectronic materials, but how these processes are connected to the underlying crystal structure and its associated electron, exciton, and p…
View article: Spin-defect characteristics of single sulfur vacancies in monolayer MoS2
Spin-defect characteristics of single sulfur vacancies in monolayer MoS2 Open
Single spin-defects in 2D transition-metal dichalcogenides are natural spin-photon interfaces for quantum applications. Here we report high-field magneto-photoluminescence spectroscopy from three emission lines (Q1, Q2, and Q*) of He-ion i…
View article: Turning high-throughput structural biology into predictive inhibitor design
Turning high-throughput structural biology into predictive inhibitor design Open
A common challenge in drug design pertains to finding chemical modifications to a ligand that increases its affinity to the target protein. An underutilized advance is the increase in structural biology throughput, which has progressed fro…
View article: Near and Far Transfer Effects of Computerized Progressive Attention Training (CPAT) Versus Mindfulness Based Stress Reduction (MBSR) Practice Among Adults With ADHD
Near and Far Transfer Effects of Computerized Progressive Attention Training (CPAT) Versus Mindfulness Based Stress Reduction (MBSR) Practice Among Adults With ADHD Open
Objective: The present study evaluated the near (attention) and far (reading, ADHD symptoms, learning, and quality of life) transfer effects of a Computerized Progressive Attention Training (CPAT) versus Mindfulness Based Stress Reduction …
View article: Optimization of Covalent MKK7 Inhibitors <i>via</i> Crude Nanomole-Scale Libraries
Optimization of Covalent MKK7 Inhibitors <i>via</i> Crude Nanomole-Scale Libraries Open
High-throughput nanomole-scale synthesis allows for late-stage functionalization (LSF) of compounds in an efficient and economical manner. Here, we demonstrated that copper-catalyzed azide-alkyne cycloaddition could be used for the LSF of …
View article: Spin-defect characteristics of single sulfur vacancies in monolayer $\text{MoS}_2$
Spin-defect characteristics of single sulfur vacancies in monolayer $\text{MoS}_2$ Open
Single spin defects in 2D transition-metal dichalcogenides are natural spin-photon interfaces for quantum applications. Here we report high-field magneto-photoluminescence spectroscopy from three emission lines (Q1, Q2 and Q*) of He-ion in…
View article: Tunable magneto-optical properties in MoS$_2$ via defect-induced exciton transitions
Tunable magneto-optical properties in MoS$_2$ via defect-induced exciton transitions Open
The presence of chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs) leads to excitons with mixed localized-delocalized character and to reduced valley selectivity. Recent experimental advances in defect design in TMDs …
View article: Signatures of Dimensionality and Symmetry in Exciton Band Structure: Consequences for Exciton Dynamics and Transport
Signatures of Dimensionality and Symmetry in Exciton Band Structure: Consequences for Exciton Dynamics and Transport Open
Exciton dynamics, lifetimes, and scattering are directly related to the exciton dispersion or band structure. Here, we present a general theory for exciton band structure within both ab initio and model Hamiltonian approaches. We show that…
View article: Non-quaternary oximes detoxify nerve agents and reactivate nerve agent-inhibited human butyrylcholinesterase
Non-quaternary oximes detoxify nerve agents and reactivate nerve agent-inhibited human butyrylcholinesterase Open
Government-sanctioned use of nerve agents (NA) has escalated dramatically in recent years. Oxime reactivators of organophosphate (OP)-inhibited acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) serve as antidotes toward poisonin…
View article: Signatures of Dimensionality and Symmetry in Exciton Bandstructure: Consequences for Time-Evolution
Signatures of Dimensionality and Symmetry in Exciton Bandstructure: Consequences for Time-Evolution Open
Exciton dynamics, lifetimes and scattering are directly related to the exciton dispersion, or bandstructure. While electron and phonon bandstructures are well understood and can be easily calculated from first principles, the exciton bands…
View article: Ubiquitous selection for mecA in community-associated MRSA across diverse chemical environments
Ubiquitous selection for mecA in community-associated MRSA across diverse chemical environments Open
Community-associated methicillin-resistant Staphylococcus aureus (CA-MRSA) is threatening public health as it spreads worldwide across diverse environments. Its genetic hallmark, the mecA gene, confers resistance to many β-lactam antibioti…
View article: An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M<sup>pro</sup>inhibitor
An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M<sup>pro</sup>inhibitor Open
Designing covalent inhibitors is a task of increasing importance in drug discovery. Efficiently designing irreversible inhibitors, though, remains challenging. Here, we present covalentizer , a computational pipeline for creating irreversi…
View article: A generic, cost-effective, and scalable cell lineage analysis platform
A generic, cost-effective, and scalable cell lineage analysis platform Open
Advances in single-cell genomics enable commensurate improvements in methods for uncovering lineage relations among individual cells. Current sequencing-based methods for cell lineage analysis depend on low-resolution bulk analysis or rely…