Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology
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9780128020036

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The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology ◽

10.1016/bs.apcsb.2015.06.008 ◽

2015 ◽

pp. 153-185 ◽

Cited By ~ 2

Author(s):

Eric André C. Bushnell ◽

Victoria Erica J. Berryman ◽

James W. Gauld ◽

Russell J. Boyd

Keyword(s):

Selection Of

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Enzymatic Halogenases and Haloperoxidases

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology ◽

10.1016/bs.apcsb.2015.06.001 ◽

2015 ◽

pp. 113-151 ◽

Cited By ~ 9

Author(s):

Amy Timmins ◽

Sam P. de Visser

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Author Index

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology ◽

10.1016/s1876-1623(15)00061-9 ◽

2015 ◽

pp. 285-304

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Acknowledgments

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology ◽

10.1016/s1876-1623(15)00060-7 ◽

2015 ◽

pp. xv

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Contributors

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology ◽

10.1016/s1876-1623(15)00058-9 ◽

2015 ◽

pp. ix-xi

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Efficient Calculation of Enzyme Reaction Free Energy Profiles Using a Hybrid Differential Relaxation Algorithm

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology ◽

10.1016/bs.apcsb.2015.06.006 ◽

2015 ◽

pp. 33-65 ◽

Cited By ~ 3

Author(s):

Juan Manuel Romero ◽

Mariano Martin ◽

Claudia Lilián Ramirez ◽

Victoria Gisel Dumas ◽

Marcelo Adrián Marti

Keyword(s):

Free Energy ◽

Enzyme Reaction ◽

Relaxation Algorithm ◽

Energy Profiles ◽

Efficient Calculation ◽

Reaction Free Energy ◽

Free Energy Profiles

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QM/MM Studies Reveal How Substrate–Substrate and Enzyme–Substrate Interactions Modulate Retaining Glycosyltransferases Catalysis and Mechanism

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology ◽

10.1016/bs.apcsb.2015.06.004 ◽

2015 ◽

pp. 225-254 ◽

Cited By ~ 9

Author(s):

Hansel Gómez ◽

Fernanda Mendoza ◽

José M. Lluch ◽

Laura Masgrau

Keyword(s):

Substrate Interactions ◽

Enzyme Substrate ◽

Enzyme Substrate Interactions

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Explicit Drug Re-positioning

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology ◽

10.1016/bs.apcsb.2015.07.001 ◽

2015 ◽

pp. 89-112 ◽

Cited By ~ 2

Author(s):

Ankur Omer ◽

Venkatesan Suryanarayanan ◽

Chandrabose Selvaraj ◽

Sanjeev Kumar Singh ◽

Poonam Singh

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Excited States and Photochemistry of Chromophores in the Photoactive Proteins Explored by the Combined Quantum Mechanical and Molecular Mechanical Calculations

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology ◽

10.1016/bs.apcsb.2015.07.002 ◽

2015 ◽

pp. 255-284 ◽

Cited By ~ 1

Author(s):

Lihong Liu ◽

Ganglong Cui ◽

Wei-Hai Fang

Keyword(s):

Excited States ◽

Quantum Mechanical

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Preface

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology ◽

10.1016/s1876-1623(15)00059-0 ◽

2015 ◽

pp. xiii-xiv

Author(s):

Tatyana Karabencheva-Christova

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Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural BiologyLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Elsevier

The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations

Enzymatic Halogenases and Haloperoxidases

Author Index

Acknowledgments

Contributors

Efficient Calculation of Enzyme Reaction Free Energy Profiles Using a Hybrid Differential Relaxation Algorithm

QM/MM Studies Reveal How Substrate–Substrate and Enzyme–Substrate Interactions Modulate Retaining Glycosyltransferases Catalysis and Mechanism

Explicit Drug Re-positioning

Excited States and Photochemistry of Chromophores in the Photoactive Proteins Explored by the Combined Quantum Mechanical and Molecular Mechanical Calculations

Preface

Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions - Advances in Protein Chemistry and Structural Biology
Latest Publications