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1دورية أكاديمية
المؤلفون: Yan Zhou, Pedro Ojeda-May, Mulpuri Nagaraju, Bryant Kim, Jingzhi Pu
المصدر: Molecules, Vol 23, Iss 10, p 2652 (2018)
مصطلحات موضوعية: QM/MM, free energy simulations, ABC transporter, ATP hydrolysis, string method, minimum free energy path, proton transfer, Organic chemistry, QD241-441
وصف الملف: electronic resource
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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: Xiaoliang, Pan, Richard, Van, Evgeny, Epifanovsky, Jian, Liu, Jingzhi, Pu, Kwangho, Nam, Yihan, Shao
المصدر: The journal of physical chemistry. B.
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=pmid________::29f0c623715cb644a8df0dc9c76496f8Test
https://pubmed.ncbi.nlm.nih.gov/35653199Test -
5
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 -
6دورية أكاديمية
المؤلفون: Xiaoliang Pan (1609690), Junjie Yang (219166), Richard Van (9406158), Evgeny Epifanovsky (1289019), Junming Ho (1342764), Jing Huang (41604), Jingzhi Pu (1767559), Ye Mei (1441699), Kwangho Nam (1318347), Yihan Shao (1338777)
مصطلحات موضوعية: Biophysics, Biochemistry, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, representative configurations along, external electrostatic potential, ab initio quantum, chorismate mutase reactions, machine learning potentials, 0 kcal mol, 0 kcal, semiempirical (<, se <, reaction pathway, performing machine, limited effort, enzymatic reactions, developing stable, deepmd representation, computational cost, biomolecular simulations, alternative strategy, ai <
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7دورية أكاديمية
مصطلحات موضوعية: Biophysics, Biochemistry, Evolutionary Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, ∼ 10 kcal, solvent electric fields, neutral reactant state, missing polarization energy, free energy profiles, enhanced solvation corrections, additional polarization energy, ab initio <, free energy simulations, combined quantum mechanical, molecular polarizability compared, chaperone correction leads, chaperone polarizabilities modify, molecular orbital methods, mm electric fields, 3 sup, solute molecular polarizability, ml chaperone polarizabilities, doubly polarized qm, chaperone polarizabilities, molecular mechanical, polarizability fitting, level molecular, solute described
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8دورية أكاديمية
المؤلفون: Bryant Kim (11160161), Ryan Snyder (4063006), Mulpuri Nagaraju (1345029), Yan Zhou (6523), Pedro Ojeda-May (1516528), Seth Keeton (11160164), Mellisa Hege (11160167), Yihan Shao (1338777), Jingzhi Pu (1767559)
مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, RP-FM, HF, method, energy profiles, type-II solution-phase SN 2 reaction, energy profile, MP, energy path, FM, NH, CH 3 Cl, Force First-principles determination, ab initio quantum, DFT, CV, M øller perturbation, condensed-phase chemical reactions, RP-FM-CV, simulating solution-phase chemical ., AI, AM, QM
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9
المؤلفون: Ban Wang, Cristina Ascenzi Pettenuzzo, Jujhar Singh, Gavin E. Mccabe, Logan Clark, Ryan Young, Jingzhi Pu, Yongming Deng
المصدر: ACS Catalysis. 12:10441-10448
مصطلحات موضوعية: General Chemistry, Catalysis
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::2e310be396e8da1cd13a55d16d879902Test
https://doi.org/10.1021/acscatal.2c02993Test -
10
المؤلفون: Xiaoliang Pan, Richard Van, Evgeny Epifanovsky, Jian Liu, Jingzhi Pu, Kwangho Nam, Yihan Shao
المصدر: The Journal of Physical Chemistry B. 126:4226-4235
مصطلحات موضوعية: Materials Chemistry, Physical and Theoretical Chemistry, Surfaces, Coatings and Films
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::153d817e5e3c5031c4cd0102872a9d7dTest
https://doi.org/10.1021/acs.jpcb.2c02262Test