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1
المؤلفون: Ryan, Snyder, Bryant, Kim, Xiaoliang, Pan, Yihan, Shao, Jingzhi, Pu
المصدر: Physical chemistry chemical physics : PCCP. 24(41)
مصطلحات موضوعية: Normal Distribution, Quantum Theory, Thermodynamics, Molecular Dynamics Simulation
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=pmid________::9e3b3e3185c1809e877f6b13f0c08bf1Test
https://pubmed.ncbi.nlm.nih.gov/36222412Test -
2
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 -
3
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/ -
4
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 -
5
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 -
6
المؤلفون: Ye Mei, Xiaoliang Pan, Yihan Shao, Pengfei Li, Xiangyu Jia
مصطلحات موضوعية: Physics, Chemical Physics (physics.chem-ph), Reaction mechanism, 010304 chemical physics, Computation, Ab initio, Thermodynamics, Perturbation (astronomy), FOS: Physical sciences, Computational Physics (physics.comp-ph), 010402 general chemistry, 01 natural sciences, Chemical reaction, 0104 chemical sciences, Computer Science Applications, Reaction rate, Physics - Chemical Physics, 0103 physical sciences, Bennett acceptance ratio, Physical and Theoretical Chemistry, Quantum, Physics - Computational Physics
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43baa828345abe440d05d4e946573542Test
http://arxiv.org/abs/1801.03674Test -
7
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 -
8
المؤلفون: Jing-yao Liu, Xiaoliang Pan, Feng-Chao Cui
المصدر: The Journal of Physical Chemistry B. 115:8033-8037
مصطلحات موضوعية: Binding Sites, Thiopurine methyltransferase, biology, Mercaptopurine, Chemistry, Substrate (chemistry), Methyltransferases, Molecular Dynamics Simulation, Methylation, Tautomer, Protein Structure, Tertiary, Surfaces, Coatings and Films, Thiopurine S-Methyltransferase, Molecular dynamics, Deprotonation, Reaction rate constant, Computational chemistry, Biocatalysis, Materials Chemistry, biology.protein, Quantum Theory, Thermodynamics, Physical and Theoretical Chemistry, Potential of mean force
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d4d47fc2947e871c205e15161b570e4Test
https://doi.org/10.1021/jp2027516Test -
9
المؤلفون: Feng-Chao Cui, Xiaoliang Pan, Jing-yao Liu
المصدر: The journal of physical chemistry. B. 114(29)
مصطلحات موضوعية: Hydroxynitrile lyase, biology, Chemistry, Stereochemistry, Active site, Protonation, Models, Theoretical, Surfaces, Coatings and Films, Catalysis, chemistry.chemical_compound, Deprotonation, Catalytic Domain, Nitriles, Materials Chemistry, Acetone, biology.protein, Biocatalysis, Hevea, Thermodynamics, Physical and Theoretical Chemistry, Bond cleavage, Acetone cyanohydrin, Aldehyde-Lyases
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bcec6faace620a36d0546e5eff8122a2Test
https://pubmed.ncbi.nlm.nih.gov/20593768Test