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1
المؤلفون: Ye Mei, Yan Mo, Xiaoliang Pan, Yihan Shao, Yongle Li, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yuanfei Xue, Lu Wang
المصدر: J Phys Chem A
مصطلحات موضوعية: Physics, Reduction (complexity), QM/MM, Molecular dynamics, Work (thermodynamics), Path integral molecular dynamics, Path integral formulation, Ab initio, CPU time, Physical and Theoretical Chemistry, Molecular physics, Article
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::292f33d5601a6fa21ded48fda83c89d1Test
https://doi.org/10.1021/acs.jpca.1c07727Test -
2
المؤلفون: Wenxin Hu, Yan Mo, Yihan Shao, Xiaoliang Pan, Jia-Ning Wang, Wei Liu, Jun Zheng, Ye Mei, Pengfei Li
المصدر: J Chem Theory Comput
مصطلحات موضوعية: Physics, Work (thermodynamics), 010304 chemical physics, Computation, Ab initio, Extrapolation, 01 natural sciences, Molecular physics, Potential energy, Article, Computer Science Applications, QM/MM, 0103 physical sciences, Molecule, Physical and Theoretical Chemistry, Quantum
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c37777a19a83333795424c2e75f1da0Test
https://doi.org/10.1021/acs.jctc.0c01149Test -
3
المؤلفون: Jingzhi Pu, Junming Ho, Evgeny Epifanovsky, Kwangho Nam, Yihan Shao, Ye Mei, Xiaoliang Pan, Jing Huang, Junjie Yang, Richard Van
المصدر: J Chem Theory Comput
مصطلحات موضوعية: Materials science, Field (physics), business.industry, Ab initio, Machine learning, computer.software_genre, Article, Computer Science Applications, Enzyme catalysis, QM/MM, Machine Learning, Atom, Chorismate mutase, Quantum Theory, Thermodynamics, Artificial intelligence, Physical and Theoretical Chemistry, Energy simulation, business, computer, Energy (signal processing)
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50dcc50f5ec0f3be76832dba4c649765Test
https://pubmed.ncbi.nlm.nih.gov/34468138Test -
4
المؤلفون: Xiaoliang Pan, Yuanfei Xue, Jun Zheng, Yihan Shao, Ye Mei, Jia-Ning Wang, Yan Mo, Pengfei Li, Wenxin Hu
المصدر: J Chem Theory Comput
مصطلحات موضوعية: Physics, 010304 chemical physics, Gaussian, Ab initio, 01 natural sciences, Article, Computer Science Applications, symbols.namesake, Phase space, 0103 physical sciences, Density of states, symbols, Statistical physics, Physical and Theoretical Chemistry, Umbrella sampling, Potential of mean force, Hamiltonian (quantum mechanics), Smoothing
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8aec34d7626cee389dd05104e1d0881eTest
https://europepmc.org/articles/PMC7658029Test/ -
5
المؤلفون: Pengfei Li, Ye Mei, Yihan Shao, Xiaoliang Pan, Junming Ho, Jingzhi Pu
المصدر: Phys Chem Chem Phys
مصطلحات موضوعية: Aqueous solution, Materials science, Computation, Menshutkin reaction, Ab initio, General Physics and Astronomy, Thermodynamics, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 7. Clean energy, Chemical reaction, Article, 0104 chemical sciences, symbols.namesake, 13. Climate action, symbols, SN2 reaction, Physical and Theoretical Chemistry, 0210 nano-technology, Hamiltonian (quantum mechanics), Quantum
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a378e19c0b428de3dcbbb5fd0707aa7dTest
https://europepmc.org/articles/PMC6761017Test/ -
6
المؤلفون: David A. Colby, Xiaoliang Pan, Erica Luong, Changho Han, Yihan Shao, Hari Khatri, Amna T. Adam, Maali D. Alshammari
المصدر: J Org Chem
مصطلحات موضوعية: Anions, Models, Molecular, Hydrocarbons, Fluorinated, Molecular Structure, 010405 organic chemistry, Chemistry, Fluoroacetates, Organic Chemistry, Reinforced carbon–carbon, 010402 general chemistry, Cleavage (embryo), 01 natural sciences, Chemical reaction, Combinatorial chemistry, Article, Carbon, 0104 chemical sciences, Benzene Derivatives, Carbanion
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3eb0eb9c27b391481385b9e26ec14512Test
https://europepmc.org/articles/PMC8262649Test/ -
7
المؤلفون: Genwei Zhang, Renmeng Liu, Zhibo Yang, Mei Sun, Xiaoliang Pan
المصدر: Anal Chim Acta
مصطلحات موضوعية: Cell, Population, Computational biology, Mass spectrometry, Biochemistry, Mass Spectrometry, Article, Analytical Chemistry, Biological pathway, Metabolomics, medicine, Environmental Chemistry, Humans, Single probe, Least-Squares Analysis, education, Spectroscopy, education.field_of_study, Chemistry, Discriminant Analysis, medicine.anatomical_structure, Workflow, Phenotype, Cancer cell, Single-Cell Analysis, Biomarkers
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::209bffabda2f4affd6e491c1ab48bb72Test
https://pubmed.ncbi.nlm.nih.gov/30982520Test -
8
المؤلفون: Yihan Shao, Xiaoliang Pan, Edina Rosta
المصدر: Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry
Molecules, Vol 23, Iss 10, p 2500 (2018)
Molecules
Volume 23
Issue 10
Pan, X, Rosta, E & Shao, Y 2018, ' Representation of the qm subsystem for long-range electrostatic interaction in non-periodic ab initio qm/mm calculations ', Molecules, vol. 23, no. 10, 2500 . https://doi.org/10.3390/molecules23102500Testمصطلحات موضوعية: Models, Molecular, Electron density, Indoles, Time Factors, Static Electricity, Ab initio, Pharmaceutical Science, Electrons, 010402 general chemistry, 01 natural sciences, Molecular physics, QM/MM, Article, Analytical Chemistry, lcsh:QD241-441, lcsh:Organic chemistry, Electrostatics, Luciferases, Firefly, 0103 physical sciences, Drug Discovery, Multiscale modeling, Computer Simulation, Physical and Theoretical Chemistry, multipolar expansion, Physics, 010304 chemical physics, Molecular Structure, Organic Chemistry, Water, Time-dependent density functional theory, electrostatics, multiscale modeling, 0104 chemical sciences, Dipole, Chemistry (miscellaneous), Pyrazines, Potential energy surface, Molecular Medicine, Quantum Theory, Thermodynamics, Density functional theory, Multipolar expansion
وصف الملف: application/pdf
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a65c9396428b299efb14f42db9f436fcTest
http://europepmc.org/articles/PMC6222767Test -
9
المؤلفون: Xiaoliang Pan, Steven D. Schwartz
المصدر: The Journal of Physical Chemistry B. 120:6612-6620
مصطلحات موضوعية: Work (thermodynamics), Protein Conformation, Stereochemistry, Kinetics, Infrared spectroscopy, Thermodynamics, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Article, Substrate Specificity, chemistry.chemical_compound, Molecular dynamics, Lactate dehydrogenase, Pyruvic Acid, Spectroscopy, Fourier Transform Infrared, 0103 physical sciences, Materials Chemistry, Physical and Theoretical Chemistry, Hidden Markov model, L-Lactate Dehydrogenase, 010304 chemical physics, Markov chain, Chemistry, Markov Chains, 0104 chemical sciences, Surfaces, Coatings and Films
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8971579028762f05587922ea8220f6e0Test
https://doi.org/10.1021/acs.jpcb.6b05119Test -
10
المؤلفون: Xiaoliang Pan, Steven D. Schwartz
المصدر: The Journal of Physical Chemistry B. 119:5430-5436
مصطلحات موضوعية: Time Factors, Protein Conformation, Stereochemistry, Lactate dehydrogenase A, Context (language use), Molecular Dynamics Simulation, Nicotinamide adenine dinucleotide, Article, Cofactor, Enzyme catalysis, chemistry.chemical_compound, Lactate dehydrogenase, Pyruvic Acid, Materials Chemistry, Physical and Theoretical Chemistry, education, education.field_of_study, L-Lactate Dehydrogenase, biology, Energy landscape, NAD, Surfaces, Coatings and Films, Kinetics, chemistry, Biocatalysis, biology.protein, Thermodynamics, NAD+ kinase
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::31be199ee1172943106ef71573bc4473Test
https://doi.org/10.1021/acs.jpcb.5b01840Test