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A Molybdenum Disulfide Nanozyme with Charge-Enhanced Activity for Ultrasound-Mediated Cascade-Catalytic Tumor Ferroptosis

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Angewandte Chemie 2022年第11期135卷

作者： Longwei Wang Xiaodi Zhang Zhen You Zhongwei Yang Dr. Mengyu Guo Jiawei Guo He Liu Xiaoyu Zhang Zhuo Wang Prof. Aizhu Wang Prof. Yawei Lv Dr. Jian Zhang Prof. Xin Yu Prof. Jing Liu Prof. Chunying Chen CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety & CAS Center for Excellence in Nanoscience National Center for Nanoscience and Technology of China University of Chinese Academy of Science Beijing 100190 China Key Laboratory of Resource Biology and Biotechnology in Western China Ministry of Education School of Medicine Northwest University Xi'an 710069 China Contribution: Data curation (lead) Formal analysis (lead) Investigation (lead) Methodology (lead) Institute for Advanced Interdisciplinary Research School of Chemistry and Chemical Engineering University of Jinan Jinan 250022 China Contribution: Data curation (equal) Contribution: Investigation (equal) Methodology (equal) Contribution: Formal analysis (supporting) Contribution: Methodology (supporting) Contribution: Investigation (supporting) Contribution: Formal analysis (supporting) Software (lead) School of Physics and Electronics Hunan University Changsha 410082 China Contribution: Software (lead) Department of Biology and Biological Engineering Chalmers University of Technology Kemivägen 10 41296 Göteborg Sweden Contribution: Data curation (lead) Formal analysis (lead) Writing - original draft (lead) Contribution: Data curation (lead) Formal analysis (lead) Funding acquisition (equal) Writing - original draft (equal) Writing - review & editing (lead) Contribution: Conceptualization (lead) Funding acquisition (lead) Writing - review & editing (lead)

The deficient catalytic activity of nanozymes and insufficient endogenous H 2 O 2 in the tumor microenvironment (TME) are major obstacles for nanozyme-mediated catalytic tumor therapy. Since electron transfer is the basic essence of catalysis-mediated redox reactions, we explored the contributing factors of enzymatic activity based on positive and negative charges, which are experimentally and theoretically demonstrated to enhance the peroxidase (POD)-like activity of a MoS 2 nanozyme. Hence, an acidic tumor microenvironment-responsive and ultrasound-mediated cascade nanocatalyst (BTO/MoS 2 @CA) is presented that is made from few-layer MoS 2 nanosheets grown on the surface of piezoelectric tetragonal barium titanate (T-BTO) and modified with pH-responsive cinnamaldehyde (CA). The integration of pH-responsive CA-mediated H 2 O 2 self-supply, ultrasound-mediated charge-enhanced enzymatic activity, and glutathione (GSH) depletion enables out-of-balance redox homeostasis, leading to effective tumor ferroptosis with minimal side effects.

关键词： Ferroptosis Nanozymes Reactive Oxygen Species Tumor Therapy

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Moisture-Accelerated Precursor Crystallisation in Ambient Air for High-Performance Perovskite Solar Cells toward Mass Production

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Angewandte Chemie 2022年第42期134卷

作者： Weili Fan Dr. Kaimo Deng Ying Shen Prof. Yang Bai Prof. Liang Li Beijing Advanced Innovation Center for Materials Genome Engineering Institute for Advanced Materials and Technology University of Science and Technology Beijing 100083 P. R. China Contribution: Formal analysis (equal) Investigation (equal) Methodology (equal) Software (lead) Writing - original draft (equal) School of Physical Science and Technology Jiangsu Key Laboratory of Thin Films Soochow University Suzhou 215006 P. R. China Contribution: Data curation (equal) Funding acquisition (equal) Methodology (equal) Project administration (equal) Contribution: Methodology (equal) Software (equal) Contribution: Funding acquisition (equal) Methodology (equal) Project administration (equal) Contribution: Conceptualization (lead) Funding acquisition (lead) Project administration (lead)

Phase-pure crystallised perovskite is considered an excellent precursor for fabricating high-stability perovskite films with minimal defects. However, currently available protocols for synthesising crystallised perovskites must be conducted in an inert atmosphere or in the presence of an organic solvent as the reaction medium, which hinders mass production. Here, we report the fast synthesis of α-phase-crystallised perovskite powder assisted by moisture in ambient air. Moisture can promote the reaction between PbI 2 and organic salts and facilitate complete phase transition, as demonstrated in a joint experimental and theoretical study. Perovskite solar cells with a power conversion efficiency of 24.07 % were achieved using phase-pure crystallised perovskite powder as the precursor. This ambient-air-compatible method opens new vistas to reproducible high-quality precursors for large-scale photovoltaic applications.

关键词： Moisture Perovskite Solar Cells Precursor Crystallization Stability

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Circularly and Linearly Polarized Luminescence from AIE Luminogens Induced by Super-Aligned Assemblies of Sub-1 nm Nanowires

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Angewandte Chemie 2022年第34期134卷

作者： Shujian Rong Prof. Wenxiong Shi Dr. Simin Zhang Prof. Dr. Xun Wang Key Lab of Organic Optoelectronics and Molecular Engineering Department of Chemistry Tsinghua University Beijing 100084 China Contribution: Investigation (lead) Methodology (lead) Writing - original draft (lead) Institute for New Energy Materials and Low Carbon Technologies School of Materials Science and Engineering Tianjin University of Technology Tianjin 300387 China Contribution: Data curation (lead) Formal analysis (lead) Software (lead) Contribution: Conceptualization (equal) Formal analysis (lead) Methodology (lead) Writing - review & editing (equal) Contribution: Conceptualization (lead) Data curation (lead) Formal analysis (lead) Funding acquisition (lead) Investigation (lead) Methodology (lead) Project administration (lead) Resources (lead) Supervision (lead) Validation (lead) Writing - review & editing (lead)

Sub-1 nm nanowires (SNWs) combine the properties of inorganic materials and polymers. They can be highly oriented through assembly, and can also be easily processed. Meanwhile, aggregation-induced emission luminogens (AIEgens) show high potential for optical applications, but they are usually hard to process. The combination of SNWs and AIEgens can enrich both of their applications. In this study, we report that the fluorescence emission intensity of the AIEgens–SNW dispersion is dramatically enhanced due to the flexibility of SNWs. Furthermore, we fabricate two kinds of functional films with circularly polarized luminescence (CPL) and linearly polarized luminescence (LPL) activities. The construction of CPL materials didn't require any chiral chemicals. The construction of LPL materials didn't require an additional stretching process. As a result, we endowed common achiral AIEgens with a high dissymmetry factor of 0.033 and a polarization ratio of 0.44, respectively.

关键词： Aggregation-Induced Emission (AIE) Circularly Polarized Luminescence Linearly Polarized Luminescence Self-Assembly Sub-1 nm Nanowires

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Prediction of the hand function part of the Fugl-Meyer scale after stroke using an automatic quantitative assessment system

Brain‐X

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Brain‐X 2023年第3期1卷

作者： Shugeng Chen Xiaolei Lin Jianghong Fu Yeye Qian Zihang Chen Zhanbo Huang Qiang Liu Xiaofeng Lu Jie Jia Department of Rehabilitation Medicine Huashan Hospital Fudan University Shanghai China Contribution: Conceptualization Data curation Formal analysis Funding acquisition Investigation Methodology Project administration Writing - original draft Writing - review & editing School of Data Science Fudan University Shanghai China Contribution: Data curation Formal analysis Methodology Writing - original draft Writing - review & editing Contribution: Data curation Investigation Writing - review & editing Peking University Shenzhen Hospital Shenzhen Guangdong China Contribution: Data curation Formal analysis Investigation Methodology Writing - review & editing Contribution: Writing - original draft Writing - review & editing School of Communication and Information Engineering Shanghai University Shanghai China Contribution: Conceptualization Funding acquisition Resources Software Supervision Writing - review & editing National Clinical Research Center for Aging and Medicine Huashan Hospital Fudan University Shanghai China National Center for Neurological Disorders Shanghai China Xiaofeng Lu and Jie Jia. Contribution: Conceptualization Funding acquisition Investigation Resources Supervision Validation Writing - review & editing

Hand function assessment is an essential component of the process of stroke rehabilitation because of the high incidence of hand motor dysfunction. In terms of the manual evaluation of hand function, the Fugl-Meyer scale is a recommended scale with high reliability and validity. However, the need for accurate assessments and increasing developments in technology has led to the promotion of automatic quantitative assessment systems for the hand. In this study, we collected quantitative data on hand function with an automatic system and the upper limb Fugl-Meyer assessment (FMA) from 79 people with stroke. We developed decision tree (DT) and gradient-boosted decision tree (GBDT) predictive models for the Fugl-Meyer score using features extracted from the Hand Automatic Quantitative Assessment System (HAQAS). Predictive performances were compared between these models regarding the predictive accuracy and Cohen's kappa. There were high correlations between features automatically collected by the HAQAS and the Fugl-Meyer scale in all the sub-items, with the maximal correlations all being over 0.5, indicating the high validity of the HAQAS in automatic FMA prediction. Hand functions were more highly correlated (average correlation coefficient 0.90) with HAQAS features than wrist functions (average correlation coefficient 0.54), and the GBDT achieved higher predictive accuracies and agreement than the DT algorithm. We conclude that the HAQAS is feasible for stroke patients with hand dysfunction and convenient for clinicians and therapists. This study was registered in the Chinese Clinical Trial Registry (ChiCTR1800019098).

关键词： automatic assessment Fugl-Meyer scale hand function stroke prediction

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Monitoring system of agricultural performance based on multisensor data and cross-validation technique in merging temporal images

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Agronomy Journal 2022年第1期115卷

作者： N. P. G. Bhavani Prameeladevi Chillakuru Ramana Lakshmi Adusumilli Roobaea Alroobaea Saeed Rubaiee Abdulkader S. Hanbazazah Suman Mann Saveetha School of Engineering Chennai Tamil Nadu 602105 India Contribution: Data curation Formal analysis Rajalakshmi Engineering College Chennai Tamil Nadu 602105 India Contribution: Investigation Methodology Dep. of Computer Science and Engineering Prasad V Potluri Siddhartha Institute of Technology Kanuru Vijayawada Andhra Pradesh 520007 India Contribution: Resources Software Dep. of Computer Science College of Computers and Information Technology Taif Univ. P. O. Box 11099 Taif 21944 Saudi Arabia Contribution: Funding acquisition Supervision Dep. of Industrial and Systems Engineering College of Engineering Univ. of Jeddah Jeddah Saudi Arabia Contribution: Funding acquisition Visualization Contribution: Funding acquisition Writing - original draft Writing - review & editing Maharaja Surajmal Institute of Technology New Delhi 110058 India Contribution: Conceptualization Writing - original draft

Several approaches to forecasting agricultural production have been used across the country, but they have focused on information widely detected with technology that was not very successful. Unfortunately, because of many difficulties such as climate variables (50% global fog cover) with limited temporal accuracy, the remotely detected information necessary to predict crop production was often insufficient. As a result of these problems, existing methods of estimating agricultural production are ineffective or out of date. Several efforts have been made to overcome these challenges by combining images with high temporal accuracy but poor geographic detail. On the other hand, it is this kind of situation that is most suitable for extremely large and homogeneous agricultural areas. An innovative theoretical framework has developed that explains this absence of high-quality satellite images. This intelligent method was built around this new theoretical framework, which incorporates its use of something like the energy equation to improve the predictions of multiple cultures. Many producers were contacted and data regarding agricultural production were obtained to validate the results of the smart technology. The excellent reliability of this intelligent method has been shown by a comparative contrast between projected crop yields and actual output in various areas.

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Discovery of Two-dimensional Hexagonal MBene HfBO and Exploration on its Potential for Lithium-Ion Storage

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Angewandte Chemie 2023年第36期135卷

作者： Nanxi Miao Prof. Yutong Gong Huaiyu Zhang Qing Shen Rui Yang Prof. Jianping Zhou Prof. Hideo Hosono Prof. Junjie Wang State Key Laboratory of Solidification Processing School of Materials Science and Engineering Department Northwestern Polytechnical University Xi'an Shaanxi 710072 P. R. China Contribution: Data curation (lead) Formal analysis (equal) Funding acquisition (equal) Software (lead) Writing - original draft (lead) Contribution: Data curation (equal) Formal analysis (equal) Funding acquisition (equal) Validation (equal) Writing - original draft (equal) Writing - review & editing (equal) Contribution: Formal analysis (equal) Software (equal) Contribution: Formal analysis (equal) Investigation (equal) Software (equal) Contribution: Investigation (equal) School of Physics & Information Technology Shaanxi Normal University Xi'an 710119 P. R. China Contribution: Formal analysis (equal) Investigation (equal) MDX Research Center for Element Strategy Tokyo Institute of Technology 4259 Nagatsuta-cho Midori-ku Yokohama Kanagawa 226-8503 Japan Contribution: Funding acquisition (equal) Investigation (equal) Writing - review & editing (equal) Contribution: Conceptualization (lead) Data curation (equal) Formal analysis (equal) Funding acquisition (equal) Supervision (lead) Writing - original draft (lead) Writing - review & editing (lead)

The practical applications of two-dimensional (2D) transition-metal borides (MBenes) have been severely hindered by the lack of accessible MBenes because of the difficulties in the selective etching of traditional ternary MAB phases with orthorhombic symmetry ( ort -MAB). Here, we discover a family of ternary hexagonal MAB ( h -MAB) phases and 2D hexagonal MBenes ( h -MBenes) by ab initio predictions and experiments. Calculations suggest that the ternary h -MAB phases are more suitable precursors for MBenes than the ort -MAB phases. Based on the prediction, we report the experimental synthesis of h -MBene HfBO by selective removal of In from h -MAB Hf 2 InB 2 . The synthesized 2D HfBO delivered a specific capacity of 420 mAh g −1 as an anode material in lithium-ion batteries, demonstrating the potential for energy-storage applications. The discovery of this h -MBene HfBO added a new member to the growing family of 2D materials and provided opportunities for a wide range of novel applications.

关键词： DFT Calculations High-Throughput Screening Lithium-Ion Batteries Two-Dimensional Materials h-MBenes

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Liquid Precursor-Guided Phase engineering of Single-Crystal VO2Beams

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Angewandte Chemie 2023年第16期135卷

作者： Run Shi Yonghuang Wu Zeqin Xin Jing Guo Zonglin Li Bochen Zhao Ruixuan Peng Chenyu Li Enze Wang Bolun Wang Xiaolong Zhang Prof. Chun Cheng Prof. Kai Liu State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and Engineering Tsinghua University Beijing 100084 China Contribution: Data curation (lead) Formal analysis (lead) Funding acquisition (equal) Investigation (lead) Methodology (lead) Project administration (lead) Resources (lead) Visualization (lead) Writing - original draft (lead) Writing - review & editing (equal) Contribution: Investigation (equal) Visualization (equal) Contribution: Data curation (supporting) Project administration (equal) Contribution: Formal analysis (supporting) Resources (equal) Contribution: Software (supporting) Contribution: Methodology (supporting) Contribution: Visualization (supporting) Contribution: Project administration (supporting) Contribution: Conceptualization (supporting) Contribution: Supervision (supporting) Department of Materials Science and Engineering Southern University of Science and Technology Shenzhen 518055 China Contribution: Funding acquisition (equal) Supervision (equal) Writing - review & editing (lead) Contribution: Funding acquisition (lead) Supervision (lead) Validation (lead) Writing - review & editing (lead)

The study of VO 2 flourishes due to its rich competing phases induced by slight stoichiometry variations. However, the vague mechanism of stoichiometry manipulation makes the precise phase engineering of VO 2 still challenging. Here, stoichiometry manipulation of single-crystal VO 2 beams in liquid-assisted growth is systematically studied. Contrary to previous experience, oxygen-rich VO 2 phases are abnormally synthesized under a reduced oxygen concentration, revealing the important function of liquid V 2 O 5 precursor: It submerges VO 2 crystals and stabilizes their stoichiometric phase (M1) by isolating them from the reactive atmosphere, while the uncovered crystals are oxidized by the growth atmosphere. By varying the thickness of liquid V 2 O 5 precursor and thus the exposure time of VO 2 to the atmosphere, various VO 2 phases (M1, T, and M2) can be selectively stabilized. Furthermore, this liquid precursor-guided growth can be used to spatially manages multiphase structures in single VO 2 beams, enriching their deformation modes for actuation applications.

关键词： Actuators Phase engineering Stoichiometry Manipulation Strongly Correlated Materials Vanadium Dioxide

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A Causal Roadmap for Generating High-Quality Real-World Evidence

arXiv

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arXiv 2023年

作者： Dang, Lauren E. Gruber, Susan Lee, Hana Dahabreh, Issa Stuart, Elizabeth A. Williamson, Brian D. Wyss, Richard Díaz, Iván Ghosh, Debashis Kıcıman, Emre Alemayehu, Demissie Hoffman, Katherine L. Vossen, Carla Y. Huml, Raymond A. Ravn, Henrik Kvist, Kajsa Pratley, Richard Shih, Mei-Chiung Pennello, Gene Martin, David Waddy, Salina P. Barr, Charles E. Akacha, Mouna Buse, John B. van der Laan, Mark Petersen, Maya Department of Biostatistics University of California BerkeleyCA United States TL Revolution CambridgeMA United States Office of Biostatistics Office of Translational Sciences Center for Drug Evaluation and Research U.S. Food and Drug Administration Silver SpringMD United States Department of Epidemiology Harvard T.H. Chan School of Public Health BostonMA United States Department of Mental Health Johns Hopkins Bloomberg School of Public Health BaltimoreMD United States Biostatistics Division Kaiser Permanente Washington Health Research Institute SeattleWA United States Division of Pharmacoepidemiology and Pharmacoeconomics Brigham and Women’s Hospital Harvard Medical School BostonMA United States Division of Biostatistics Department of Population Health New York University Grossman School of Medicine New YorkNY United States Department of Biostatistics and Informatics Colorado School of Public Health University of Colorado Anschutz Medical Campus AuroraCO United States Microsoft Research RedmondWA United States Global Biometrics and Data Management Pfizer Inc. New YorkNY United States Department of Epidemiology Mailman School of Public Health Columbia University New YorkNY United States Syneos Health Clinical Solutions Amsterdam Netherlands Syneos Health Clinical Solutions MorrisvilleNC United States Novo Nordisk Søborg Denmark AdventHealth Translational Research Institute OrlandoFL United States Cooperative Studies Program Coordinating Center VA Palo Alto Health Care System Palo AltoCA United States Department of Biomedical Data Science Stanford University StanfordCA United States Division of Imaging Diagnostics and Software Reliability Office of Science and Engineering Laboratories Center for Devices and Radiological Health U.S. Food and Drug Administration Silver SpringMD United States Global Real World Evidence Group Moderna CambridgeMA United States National Center for Advancing Translational Sciences BethesdaMD United States G

Increasing emphasis on the use of real-world evidence (RWE) to support clinical policy and regulatory decision-making has led to a proliferation of guidance, advice, and frameworks from regulatory agencies, academia, professional societies, and industry. A broad spectrum of studies use real-world data (RWD) to produce RWE, ranging from randomized controlled trials with outcomes assessed using RWD to fully observational studies. Yet many RWE study proposals lack sufficient detail to evaluate adequacy, and many analyses of RWD suffer from implausible assumptions, other methodological flaws, or inappropriate interpretations. The Causal Roadmap is an explicit, itemized, iterative process that guides investigators to pre-specify analytic study designs;it addresses a wide range of guidance within a single framework. By requiring transparent evaluation of causal assumptions and facilitating objective comparisons of design and analysis choices based on pre-specified criteria, the Roadmap can help investigators to evaluate the quality of evidence that a given study is likely to produce, specify a study to generate high-quality RWE, and communicate effectively with regulatory agencies and other stakeholders. This paper aims to disseminate and extend the Causal Roadmap framework for use by clinical and translational researchers, with companion papers demonstrating application of the Causal Roadmap for specific use cases. Copyright © 2023, The Authors. All rights reserved.

关键词： Decision making

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Construction of Catalytic Covalent Organic Frameworks with Redox-Active Sites for the Oxygen Reduction and the Oxygen Evolution Reaction

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Angewandte Chemie 2022年第49期134卷

作者： Minghao Liu Sijia Liu Dr. Cheng-Xing Cui Qiyang Miao Prof. Yue He Prof. Xuewen Li Prof. Qing Xu Prof. Gaofeng Zeng CAS Key Laboratory of Low-Carbon Conversion Science and Engineering Shanghai Advanced Research Institute (SARI) Chinese Academy of Sciences (CAS) Shanghai 201210 P. R. China School of Chemical Engineering University of Chinese Academy of Sciences 19A Yuquan Road Beijing 100049 P. R. China Contribution: Conceptualization (lead) Data curation (lead) Formal analysis (lead) Writing - original draft (lead) Writing - review & editing (supporting) Contribution: Conceptualization (equal) Data curation (equal) Investigation (equal) Writing - original draft (equal) School of Chemistry and Chemical Engineering Henan Institute of Science and Technology Xinxiang 453003 P. R. China Contribution: Methodology (lead) Software (lead) Writing - original draft (supporting) Contribution: Conceptualization (supporting) Software (supporting) Department of Oral and Maxillofacial-Head and Neck Oncology Shanghai Ninth People's Hospital Shanghai Jiao Tong University Shanghai 200011 P. R. China Contribution: Project administration (equal) Resources (equal) Writing - original draft (equal) Contribution: Data curation (supporting) Investigation (supporting) Methodology (supporting) Contribution: Conceptualization (lead) Project administration (lead) Writing - original draft (lead) Writing - review & editing (lead) Contribution: Conceptualization (equal) Funding acquisition (lead) Project administration (lead) Writing - original draft (equal) Writing - review & editing (lead)

Construction of catalytic covalent organic frameworks (COFs) for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) is significant but rarely demonstrated. In this work, we have first constructed bifunctional COFs towards ORR and OER by integrating diarylamine derivatives into the Co-porphyrin based frameworks. Both of the new COFs (CoTAPP-PATA-COF and CoTAPP-BDTA-COF) have good ordered structures, high surface areas, and robust chemical stability. The diarylamine units, as a typical electron donor and redox-active cores, promote intramolecular electron transport along the frameworks and improve the electrochemically active surface areas. Thus, the COFs showed higher catalytic activities than that of the COF without redox-active units. CoTAPP-PATA-COF had a halfwave potential of 0.80 V towards ORR, and delieved an overpotential of 420 mV for OER in 0.1 M KOH. The theoretical calculation revealed introducing diarylamine unites improved the oxygen electrocatalysis.

关键词： Bifunctional Catalysts Covalent Organic Frameworks Oxygen Evolution Reaction Oxygen Reduction Reaction Redox-Active Sites

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Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond

arXiv

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arXiv 2023年

作者： Takaba, Kenichiro Pulido, Iván Behara, Pavan Kumar Cavender, Chapin E. Friedman, Anika J. Henry, Michael M. MacDermott-Opeskin, Hugo Iacovella, Christopher R. Nagle, Arnav M. Payne, Alexander Matthew Shirts, Michael R. Mobley, David L. Chodera, John D. Wang, Yuanqing Computational and Systems Biology Program Sloan Kettering Institute Memorial Sloan Kettering Cancer Center New YorkNY10065 United States Pharmaceuticals Research Center Advanced Drug Discovery Asahi Kasei Pharma Corporation Shizuoka410-2321 Japan Center for Neurotherapeutics Department of Pathology and Laboratory Medicine University of California IrvineCA92697 United States Skaggs School of Pharmacy and Pharmaceutical Sciences University of California 9500 Gilman Drive La Jolla San DiegoCA92093 United States Department of Chemical and Biological Engineering University of Colorado Boulder BoulderCO80309 United States Open Molecular Software Foundation DavisCA95618 United States Department of Bioengineering University of California Berkeley BerkeleyCA94720 United States Department of Pharmaceutical Sciences University of California IrvineCA92697 United States Tri-Institutional Ph.D. Program in Chemical Biology Memorial Sloan Kettering Cancer Center New YorkNY10065 United States Simons Center for Computational Physical Chemistry Center for Data Science New York University New YorkNY10004 United States

The development of reliable and extensible molecular mechanics (MM) force fields—fast, empirical models characterizing the potential energy surface of molecular systems—is indispensable for biomolecular simulation and computer-aided drug design. Here, we introduce a generalized and extensible machine-learned MM force field, espaloma-0.3, and an end-to-end differentiable framework using graph neural networks to overcome the limitations of traditional rule-based methods. Trained in a single GPU-day to fit a large and diverse quantum chemical dataset of over 1.1M energy and force calculations, espaloma-0.3 reproduces quantum chemical energetic properties of chemical domains highly relevant to drug discovery, including small molecules, peptides, and nucleic acids. Moreover, this force field maintains the quantum chemical energy-minimized geometries of small molecules and preserves the condensed phase properties of peptides, self-consistently parametrizing proteins and ligands to produce stable simulations leading to highly accurate predictions of binding free energies. This methodology demonstrates significant promise as a path forward for systematically building more accurate force fields that are easily extensible to new chemical domains of interest. © 2023, CC BY.

关键词： Quantum chemistry

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