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10 篇有效样本 · 按发表日期由新到旧排列
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The Dynamic Theozyme Model: A New Strategy for the Study of Enzyme Catalysis
作者Xin Wang; Yunqing Gao; Yinghan Chen; Hongwei Chen; Xu Gao; K. N. Houk; Yong Liang
作者单位1. Henan‐Macquarie University Joint Centre for Biomedical Innovation, Henan Key Laboratory of Brain Targeted Bio‐Nanomedicine School of Life Sciences, Henan University Kaifeng China; 2. State Key Laboratory of Coordination Chemistry, Jiangsu Key Laboratory of Advanced Organic Materials, Chemistry and Biomedicine Innovation Center (ChemBIC) School of Chemistry, Nanjing University Nanjing China; 3. Department of Chemistry and Biochemistry University of California Los Angeles California USA
The Shape of No Escape: Membrane Self‐Organization Under Confinement
作者Luis Segundo Mayorga; Maria Laura Mascotti; Diego Masone
作者单位1. Instituto de Histología y Embriología de Mendoza (IHEM)–Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Universidad Nacional de Cuyo (UNCuyo) Mendoza Argentina; 2. Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Cuyo (UNCuyo) Mendoza Argentina; 3. Facultad de Ingeniería, Universidad Nacional de Cuyo (UNCuyo) Mendoza Argentina
RINRUS : A Toolkit for the Construction of Reproducible and Reliable QM ‐Cluster Models of Enzyme Active Sites
作者Dominique A. Wappett; Qianyi Cheng; Thomas J. Summers; Taylor J. Santaloci; Donatus A. Agbaglo; Tejaskumar A. Suhagia; Manuel Palma Banos; Nathan J. DeYonker
作者单位1. Department of Chemistry University of Memphis Memphis Tennessee USA; 2. Los Alamos National Laboratory Los Alamos New Mexico USA; 3. Environmental Health and Safety Louisiana State University Baton Rouge Louisiana USA; 4. Department of Chemistry & Biochemistry Texas Christian University Fort Worth Texas USA; 5. Department of Chemistry Johns Hopkins University Baltimore Maryland USA
IMPACT Framework: Establishing Global Standards for Artificial Intelligence Implementation, Methodology, and Translation in Drug Discovery
作者Amit Gangwal; Antonio Lavecchia
作者单位1. School of Pharmacy & Technology Management SVKM NMIMS Global University Dhule Maharashtra India; 2. “Drug Discovery” Laboratory, Department of Pharmacy University of Naples Federico II Naples Italy
Formulation and Advancement of Hierarchically Correlated Orbital Functional Theory
作者Ting Zhang; Yi‐Fan Yao; Wenna Ai; Neil Qiang Su
作者单位1. Center for Theoretical and Computational Chemistry, Frontiers Science Center for New Organic Matter, State Key Laboratory of Advanced Chemical Power Sources, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Department of Chemistry Nankai University Tianjin China
Instantaneous Marcus Theory for Photoinduced Charge Transfer in Condensed Phase
作者Xiang Sun
作者单位1. Division of Arts and Sciences New York University Shanghai Shanghai China; 2. NYU‐ECNU Center for Computational Chemistry at NYU Shanghai Shanghai China; 3. Department of Chemistry New York University New York New York USA; 4. State Key Laboratory of Precision Spectroscopy East China Normal University Shanghai China; 5. Center for Data Science NYU Shanghai Shanghai China
Breaking the Barriers of Molecular Dynamics With Deep‐Learning: Opportunities, Pitfalls, and How to Navigate Them
作者Klara Bonneau; Aldo S. Pasos‐Trejo; Michael Plainer; Luca Sagresti; Jacopo Venturin; Iryna Zaporozhets; Alessandro Caruso; Edoardo Rolando; Andrea Guljas; Leon Klein; Maximilian Schebek; Filippo Albani; Raquel López‐Ríos de Castro; Zakariya El Machachi; Lorenzo Giambagli; Cecilia Clementi
作者单位1. Department of Physics Freie Universität Berlin Berlin Germany; 2. Department of Mathematics and Computer Science Freie Universität Berlin Berlin Germany; 3. Konrad Zuse School of Excellence in Learning and Intelligent Systems (ELIZA) Darmstadt Germany; 4. Machine Learning Group Technische Universität Berlin Berlin Germany; 5. Berlin Institute for the Foundations of Learning and Data (BIFOLD) Berlin Germany; 6. Department of Physics and Astrophysics University of Florence Florence Italy; 7. Data Driven Drug Design Saarland University Saarbrücken Germany; 8. Center for Theoretical Biological Physics Rice University Houston Texas USA; 9. Department of Chemistry Rice University Houston Texas USA
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