ONIOM

作品数：32被引量：70H指数：5
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无底物情况下来自Rhodococcus zopfii的腈水解酶中亲核进攻试剂CYS165的活性状态的探究(英文)
《南京大学学报(自然科学版)》2025年第1期129-139,共11页张慧珠 高旭丹 梅晔 
国家自然科学基金(22073030)
腈水解酶作为一类在工业应用中具有巨大价值的绿色生物催化剂,能够高效地催化腈基化合物转化为羧酸.尽管其应用广泛,但腈水解酶的具体催化机制仍然不明确.先前的研究揭示了腈水解酶活性中心的GLU-LYS-GLU-CYS四联体在催化中起到关键作用...
关键词：ONIOM(the Own n-Layered Integrated Molecular Orbital and Molecular Mechanics) 腈水解酶 能垒 催化机制 
Computer-aided molecular design and optimization of potent inhibitors disrupting APC-Asef interaction被引量：1
《Acta Pharmaceutica Sinica B》2024年第6期2631-2645,共15页Xuefei Wang Zeqian Du Yuegui Guo Jie Zhong Kun Song Junyuan Wang Jianqiang Yu Xiuyan Yang Chen-Ying Liu Ting Shi Jian Zhang 
funded by the National Key R&D Program of China(2023YFF1205103 to Jian Zhang);the Key Research and Construction Programs of Ningxia Hui Autonomous Region(2022BEG01002 to Jian Zhang,China);the Starry Night Science Fund of Zhejiang University Shanghai Institute for Advanced Study(SN-ZJU-SIAS-007 to Jian Zhang,China);the National Natural Science Foundation of China(22237005 and 81925034 to Jian Zhang);the open fund of state key laboratory of Pharmaceutical Biotechnology,Nanjing University(KF-202201 to Jian Zhang,China);the open fund of Basic Science Research Center Base(Pharmaceutical Science Y202203 to Xiuyan Yang,China).
Colorectal cancer(CRC)is the second leading cause of cancer mortality worldwide.At initial diagnosis,approximately 20%of patients are diagnosed with metastatic CRC(mCRC).Although the APC-Asef interaction is a well-est...
关键词：APC-Asef PEPTIDOMIMETIC Computer-aided molecular design ONIOM model π-πstacking Metastatic colorectal cancer 
Mechanism of Degradation of Rice Starch Amylopectin by Oryzenin Using ONIOM Quantum Calculations [DFT/B3LYP/6-31+G(D, P): AM1]
《Computational Chemistry》2022年第4期139-156,共18页Bamba El Hadji Sawaliho N’Guessan Boka Robert 
Understanding the molecular factors of rice degradation during its aging concerns our research team. This article emphasizes oryzenin-amylopectin. It aims to reveal the mechanism of amylopectin deterioration during ri...
关键词：AMYLOPECTIN Hydrogen Bond Theoretical Method STARCH Oryzenin 
NBO Analysis by ONIOM and DFT (B3LYP) Calculations of Intramolecular and Intermolecular Interactions of Artemisinin, Quinine and Thirteen Manzamenones with H<sub>2</sub>O or Alanine
《Journal of Materials Science and Chemical Engineering》2022年第10期78-98,共21页Atse Adepo Jacques Kone Soleymane Diomande Sékou Et Bamba El-Hadji Sawaliho 
This work was undertaken to analyze intramolecular and intermolecular interactions of Manzamenones from natural bond orbitals (NBO method). For their use in the treatment of malaria, the results of these molecules are...
关键词：Malaria Manzamenone ARTEMISININ QUININE DFT NBO ONIOM Stability 
Mechanistic investigation of zwitterionic MOF-catalyzed enyne annulation using UNLPF-14-Mn^(Ⅲ) as catalyst
《Chinese Chemical Letters》2022年第9期4281-4286,共6页Taotao Liu Ruihong Duan Yanyan Wang Shijun Li Lingbo Qu Jinshuai Song Qiang Liu Yu Lan 
supported by the National Natural Science Foundation of China (Nos. 21822303 21772020 22173083);Program for Science Technology Innovation Talents in Universities of Henan Province (No. 20HASTIT004);the support from the Henan Province Supercomputing Center
Hybrid quantum mechanics/molecular mechanics calculations were performed to elucidate how[Mn^(Ⅲ)porphyrin]^(+X−)-based metal-organic frameworks(MOFs)catalyze the[2+1]cycloisomerization of enynes and why zwitterionic ...
关键词：ONIOM QM/MM Zwitterionic MOF [Mn^(III)porphyrin]^(+X−) Enyne annulation Mechanism Anion effect 
The Oryzenin’s Effect on Di, Tri and Quadri-Saccharide Degradation. An Investigation by a Mixed Method: ONIOM (DFT/B3LYP/6 - 31 + G(d, p): AM1)被引量：1
《Computational Chemistry》2022年第2期97-119,共23页N’guessan Boka Robert Bamba El Hadji Sawaliho Koffi Kouassi Alain 
The paddy rice degradation remains a concern for research;the chemical phenomena underlying this process persists unknown. This research aims to identify the mechanism of starch degradation. It determines the nature o...
关键词：Paddy Rice Oryzenin AMYLOIDOSIS Hydrogen Bond 
Comparison of Molecular Properties (Stabilities, Reactivity and Interaction) of Manzamenones and Two Antimalarial Drugs (Quinine and Artemisinin) Using Mixed Method Calculations (ONIOM) and DFT (B3LYP)被引量：1
《Computational Chemistry》2022年第1期1-18,共18页Atse Adepo Jacques Kone Soleymane Diomande Sékou Bamba El-Hadji Sawaliho 
Malaria is a real public health problem. It’s one of the pathologies that mobilize the scientific community. Resistance to existing treatments is the basis for the search for new treatments. Some molecules such as Ma...
关键词：Manzamenone Antimalarial Drug Quantum Chemistry REACTIVITY Electrostatic Potential 
Theoretical Study on the Effects of Spatial Structure of P Complexation Sites on the Soil Phosphorus Activation in Leonardite Humic Acid Complexes
《Chinese Journal of Structural Chemistry》2020年第2期229-242,184,共15页CHE Xin SONG Tao LIU Yong HU Zhao-Ping GAO Jun 
supported by the Key R&D project of Shandong Province(No.2016ZDJQ0701);Huazhong Agricultural University Scientific and Technological Self-innovation Foundation(No.2015RC008)。
Humic acid is an important active component in soil environment. The spatial structures of P complexation sites in humic acid complexes play an important role in soil phosphorus activation and fertilizer efficiency. T...
关键词：leonardite HUMIC acid FERTILIZER efficiency spatial structure phosphorus ACTIVATION ONIOM method 
Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations
《Chinese Physics B》2019年第1期645-649,共5页Huifang Zhao Chaofan Sun Xiaochun Liu Hang Yin Ying Shi 
Project supported by the National Natural Science Foundation of China(Grant Nos.11574115 and 11704146)
We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonometh...
关键词：time-dependent density functional theory(TDDFT) METHOD excited state intramolecular proton transfer(ESIPT) our own n-layered integrated MOLECULAR orbital and MOLECULAR mechanics(ONIOM) METHOD potential energy curves atomic dipole moment corrected Hirshfeld population(ADCH) charge 
ONIOM Method Characterization of Hydrogen Bonding Sites of Mycolactone A/B, a Buruli Ulcer Toxin
《Computational Chemistry》2017年第3期103-112,共10页Kadjo Franç ois Kassi Mamadou Guy-Richard Koné Sopi Thomas Affi Nahossé Ziao 
Mycolactone molecules are responsible of Buruli ulcer disease. In this work, we are interested in the geometric, energetic and spectroscopic characterization of the hydrogen bonding interactions in mycolactone A/B, us...
关键词：Hydrogen BONDING MYCOBACTERIUM ulcerans Mycolactone ONIOM Quantum Chemistry 
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