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1دورية أكاديمية
المؤلفون: Peter Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E. Markland
المصدر: Scientific Data, Vol 10, Iss 1, Pp 1-11 (2023)
مصطلحات موضوعية: Science
وصف الملف: electronic resource
العلاقة: https://doaj.org/toc/2052-4463Test
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2دورية أكاديمية
المؤلفون: Xiaoliang Pan, Richard Van, Jingzhi Pu, Kwangho Nam, Yuezhi Mao, Yihan Shao
مصطلحات موضوعية: Biophysics, Biochemistry, Sociology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, free energy contributions, enzyme mechanistic studies, ab initio <, reaction free energy, chorismate mutase reaction, individual residue contributions, free energy barrier, reaction coordinate, readily obtained, mutant design, highly desirable, enzymatic reactions
الإتاحة: https://doi.org/10.1021/acs.jctc.3c00973.s001Test
https://figshare.com/articles/journal_contribution/Free_Energy_Profile_Decomposition_Analysis_for_QM_MM_Simulations_of_Enzymatic_Reactions/24538964Test -
3دورية أكاديمية
المؤلفون: Xiaoliang Pan, Snyder, Ryan, Jia-Ning Wang, Lander, Chance, Wickizer, Carly, Van, Richard, Chesney, Andrew, Yuanfei Xue, Yuezhi Mao, Ye Mei, Jingzhi Pu, Yihan Shao
المصدر: Journal of Computational Chemistry; 4/15/2024, Vol. 45 Issue 10, p638-647, 10p
مصطلحات موضوعية: FEEDFORWARD neural networks, KRIGING, CLAISEN rearrangement, MOLECULAR shapes, FEATURE extraction, MACHINE learning
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4
المؤلفون: Songyuan Yao, Richard Van, Xiaoliang Pan, Ji Hwan Park, Yuezhi Mao, Jingzhi Pu, Ye Mei, Yihan Shao
المصدر: RSC Advances. 13:4565-4577
مصطلحات موضوعية: General Chemical Engineering, General Chemistry
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::2e2e74d633b2df5ff1e102a6cecc793aTest
https://doi.org/10.1039/d2ra08180fTest -
5دورية أكاديمية
المؤلفون: Zheng Pei, Qi Ou, Yuezhi Mao, Junjie Yang, Aurélien de la Lande, Felix Plasser, Wanzhen Liang, Zhigang Shuai, Yihan Shao
مصطلحات موضوعية: Uncategorized, Physical Sciences, Chemical Sciences
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6
المؤلفون: Steven D. E. Fried, Chu Zheng, Yuezhi Mao, Thomas E. Markland, Steven G. Boxer
المصدر: The Journal of Physical Chemistry B. 126:5876-5886
مصطلحات موضوعية: Solutions, Static Electricity, Solvents, Materials Chemistry, Electronics, Physical and Theoretical Chemistry, Amides, Surfaces, Coatings and Films
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d1b513708ac72855e3a42fe6d3cf869Test
https://doi.org/10.1021/acs.jpcb.2c03095Test -
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المؤلفون: Chu Zheng, Yuezhi Mao, Jacek Kozuch, Austin O. Atsango, Zhe Ji, Thomas E. Markland, Steven G. Boxer
المصدر: Nature Chemistry. 14:891-897
مصطلحات موضوعية: General Chemical Engineering, General Chemistry
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::255ac39f3881a435074662d7ceee09edTest
https://doi.org/10.1038/s41557-022-00937-wTest -
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المؤلفون: Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K. Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon
مصطلحات موضوعية: Physical and Theoretical Chemistry
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8123c7faca50ac598af1cb03daf94b6eTest
https://doi.org/10.26434/chemrxiv-2022-4jk6hTest -
9
المؤلفون: Peter Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E. Markland
المصدر: Scientific data. 10(1)
مصطلحات موضوعية: Statistics and Probability, FOS: Computer and information sciences, Computational chemistry, Computer Science - Machine Learning, Molecular Conformation, FOS: Physical sciences, Molecular dynamics, Library and Information Sciences, Education, Machine Learning (cs.LG), Machine Learning, Physics - Chemical Physics, Computer Simulation, database, Chemical Physics (physics.chem-ph), accuracy, Protein-ligand binding, Proteins, Biomolecules (q-bio.BM), Computer Science Applications, Quantitative Biology - Biomolecules, FOS: Biological sciences, Density functional theory, Statistics, Probability and Uncertainty, Peptides, Information Systems
وصف الملف: application/pdf
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e20a406b35e2513d23bc9a04a511ff9Test
https://pubmed.ncbi.nlm.nih.gov/36599873Test -
10
المؤلفون: Steven D.E. Fried, Jacob M. Kirsh, Chu Zheng, Yuezhi Mao, Thomas E. Markland, Steven G. Boxer
المصدر: Biophysical Journal. 122:481a
مصطلحات موضوعية: Biophysics
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::c2deb091788195ad61fff746df98b56dTest
https://doi.org/10.1016/j.bpj.2022.11.2574Test