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1. Full Text Theoretical estimation of redox potential of biological quinone cofactors
by Gillet, Natacha and Lévy, Bernard and Moliner, Vicent and Demachy, Isabelle and de la Lande, Aurélien
Journal of computational chemistry, ISSN 0192-8651, 07/2017, Volume 38, Issue 18, pp. 1612 - 1621
redox potential | QM/MM | QM + MM | molecular dynamics | quinone | QM + MM | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Molecular dynamics | Quinone | Quinones | Biology | Index Medicus
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2. Full Text The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes
by Barnes, Taylor A and Marin-Rimoldi, Eliseo and Ellis, Samuel and Crawford, T. Daniel
Computer physics communications, ISSN 0010-4655, 2020
Molecular mechanics | QM/MM | Quantum chemistry | Interoperability
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3. Full Text Recent advances in QM/MM free energy calculations using reference potentials
by Duarte, Fernanda and Amrein, Beat A and Blaha-Nelson, David and Kamerlin, Shina C.L
Biochimica et biophysica acta. General subjects, ISSN 0304-4165, 05/2015, Volume 1850, Issue 5, pp. 954 - 965
Mean field approximation | Averaging potential | QM/MM free energy calculation | Multiscale modeling | Reference potential | Biochemistry & Molecular Biology | Biophysics | Life Sciences & Biomedicine | Science & Technology | Protein Unfolding | Ethylene Dichlorides - chemistry | Structure-Activity Relationship | Chlorides - chemistry | Protein Folding | Thermodynamics | Reference Standards | Methyl Chloride - chemistry | Molecular Dynamics Simulation - standards | Surface Properties | Protein Conformation | Hydrolases - chemistry | Energy Transfer | Kinetics | Protein Stability | Proteins - chemistry | Uracil - chemistry
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4. Full Text On the difference between additive and subtractive QM/MM calculations
by Cao, Lili and Ryde, Ulf
Frontiers in chemistry, ISSN 2296-2646, 04/2018, Volume 6, Issue APR, pp. 89 - 89
Additive QM/MM | Sulfite oxidase | Subtractive QM/MM | QM/MM | Electrostatic embedding | Mechanical embedding | Haem oxygenase | Molecular mechanics | Mechanical properties | Mitochondria | Analysis | Quantum theory | Chemical Sciences | Naturvetenskap | Kemi | Theoretical Chemistry | Natural Sciences | Teoretisk kemi | haem oxygenase | electrostatic embedding | additive QM/MM | sulfite oxidase | mechanical embedding
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5. Full Text Cover Feature: Photochemical Formation of Cyclobutane Pyrimidine Dimers in DNA through Electron Transfer from a Flanking Base (ChemPhysChem 13/2018)
by Lee, Wook and Matsika, Spiridoula
Chemphyschem, ISSN 1439-4235, 07/2018, Volume 19, Issue 13, pp. 1550 - 1550
QM/MM | electron transfer | photochemistry | DNA | exciplex
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6. Full Text QM/MM-MD dissociation of Ag+ and H+ mediated cytosine pairs: Monomers and dimers
by Kliuev, Pavel N and Sokolov, Petr A and Ramazanov, Ruslan R
Journal of organometallic chemistry, ISSN 0022-328X, 07/2020, Volume 919, p. 121333
Dissociation free energy | QM/MM | Silver ion | Nucleic acids
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7. Full Text Evolution of the Excitonic State of DNA Stacked Thymines: Intrabase ππ → S0 Decay Paths Account for Ultrafast (Subpicosecond) and Longer (>100 ps) Deactivations
by Conti, Irene and Garavelli, Marco
The journal of physical chemistry letters, ISSN 1948-7185, 05/2018, Volume 9, Issue 9, pp. 2373 - 2379
Index Medicus
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8. Full Text Structure and Dynamics of the Reactive State for the Histidine Methylation Process and Catalytic Mechanism of SETD3: Insights from Quantum Mechanics/Molecular Mechanics Investigation
by Deng, Hao and Ma, Yue and Ren, Wan-Sheng and Vuong, Van Quan and Qian, Ping and Guo, Hong
ACS catalysis, ISSN 2155-5435, 11/2020, Volume 10, Issue 22, pp. 13314 - 13322
actin histidine methylation | catalytic mechanism | QM/MM | SETD3 | reactive state
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9. Full Text Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review
by Ahmadi, Shideh and Barrios Herrera, Lizandra and Chehelamirani, Morteza and Hostaš, Jiří and Jalife, Said and Salahub, Dennis R
International journal of quantum chemistry, ISSN 0020-7608, 05/2018, Volume 118, Issue 9, pp. e25558 - n/a
QM‐cluster models | QM/MM models | multiscale modeling of enzymes | QM/MM/MD models | density functional theory | QM-cluster models | Density functionals | Enzymes | Models | Analysis | Clusters | Chemical reactions | State-of-the-art reviews
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10. Full Text How To Break the Janus Effect of H 2 O 2 in Biocatalysis? Understanding Inactivation Mechanisms To Generate more Robust Enzymes
by Zhao, Ze Xin and Lan, Dongming and Tan, Xiyu and Hollmann, F and Bornscheuer, Uwe T and Yang, Bo and Wang, Yonghua
ACS catalysis, ISSN 2155-5435, 2019, Volume 9, Issue 4, pp. 2916 - 2921
epoxidation | multiscale MD | H O | inactivation | lipase | QM/MM MD
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11. Full Text QM/MM Methods for Biomolecular Systems
by Senn, Hans Martin and Thiel, Walter
Angewandte Chemie (International ed.), ISSN 1433-7851, 02/2009, Volume 48, Issue 7, pp. 1198 - 1229
QM/MM calculations | enzyme catalysis | theoretical chemistry | molecular simulations | Theoretical chemistry | Enzyme catalysis | Molecular simulations | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Enzymes - chemistry | Quantum Theory | Biocatalysis | Models, Biological | Computer Simulation | Index Medicus
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