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Molecular‐dynamics simulation methods for macromolecular crystallography
Molecular‐dynamics simulation methods for macromolecular crystallography
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Molecular‐dynamics simulation methods for macromolecular crystallography

Wych, David C. ; Aoto, Phillip C. ; Vu, Lily ; Wolff, Alexander M. ; Mobley, David L. ; Fraser, James S. ; Taylor, Susan S. ; Wall, Michael E.

Acta crystallographica. Section D, Biological crystallography., 2023-01, Vol.79 (1), p.50-65 [Periódico revisado por pares]

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

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Exploring ligand dynamics in protein crystal structures with ensemble refinement
Exploring ligand dynamics in protein crystal structures with ensemble refinement
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Exploring ligand dynamics in protein crystal structures with ensemble refinement

Caldararu, Octav ; Ekberg, Vilhelm ; Logan, Derek T. ; Oksanen, Esko ; Ryde, Ulf

Acta crystallographica. Section D, Biological crystallography., 2021-08, Vol.77 (8), p.1099-1115 [Periódico revisado por pares]

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

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3
The putative role of some conserved water molecules in the structure and function of human transthyretin
The putative role of some conserved water molecules in the structure and function of human transthyretin
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The putative role of some conserved water molecules in the structure and function of human transthyretin

Banerjee, Avik ; Dasgupta, Subrata ; Mukhopadhyay, Bishnu P. ; Sekar, Kanagaraj

Acta crystallographica. Section D, Biological crystallography., 2015-11, Vol.71 (11), p.2248-2266 [Periódico revisado por pares]

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

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4
Structural insights into the synthesis of FMN in prokaryotic organisms
Structural insights into the synthesis of FMN in prokaryotic organisms
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Structural insights into the synthesis of FMN in prokaryotic organisms

Herguedas, Beatriz ; Lans, Isaias ; Sebastián, María ; Hermoso, Juan A. ; Martínez-Júlvez, Marta ; Medina, Milagros

Acta crystallographica. Section D, Biological crystallography., 2015-12, Vol.71 (12), p.2526-2542 [Periódico revisado por pares]

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

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5
Wetting and Interfacial Properties of Water Nanodroplets in Contact with Graphene and Monolayer Boron–Nitride Sheets
Wetting and Interfacial Properties of Water Nanodroplets in Contact with Graphene and Monolayer Boron–Nitride Sheets
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Wetting and Interfacial Properties of Water Nanodroplets in Contact with Graphene and Monolayer Boron–Nitride Sheets

Li, Hui ; Zeng, Xiao Cheng

ACS nano, 2012-03, Vol.6 (3), p.2401-2409 [Periódico revisado por pares]

United States: American Chemical Society

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6
Large-scale molecular dynamics simulation of perfluorosulfonic acid membranes: Remapping coarse-grained to all-atomistic simulations
Large-scale molecular dynamics simulation of perfluorosulfonic acid membranes: Remapping coarse-grained to all-atomistic simulations
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Large-scale molecular dynamics simulation of perfluorosulfonic acid membranes: Remapping coarse-grained to all-atomistic simulations

Kuo, An-Tsung ; Miyazaki, Yusuke ; Jang, Changwoon ; Miyajima, Tatsuya ; Urata, Shingo ; Nielsen, Steven O. ; Okazaki, Susumu ; Shinoda, Wataru

Polymer (Guilford), 2019-10, Vol.181, p.121766, Article 121766 [Periódico revisado por pares]

Kidlington: Elsevier Ltd

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7
What Have We Learnt About the Mechanisms of Rapid Water Transport, Ion Rejection and Selectivity in Nanopores from Molecular Simulation?
What Have We Learnt About the Mechanisms of Rapid Water Transport, Ion Rejection and Selectivity in Nanopores from Molecular Simulation?
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What Have We Learnt About the Mechanisms of Rapid Water Transport, Ion Rejection and Selectivity in Nanopores from Molecular Simulation?

Thomas, Michael ; Corry, Ben ; Hilder, Tamsyn A.

Small (Weinheim an der Bergstrasse, Germany), 2014-04, Vol.10 (8), p.1453-1465 [Periódico revisado por pares]

Germany: Blackwell Publishing Ltd

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8
Tuning the Mechanical Properties of Graphene Oxide Paper and Its Associated Polymer Nanocomposites by Controlling Cooperative Intersheet Hydrogen Bonding
Tuning the Mechanical Properties of Graphene Oxide Paper and Its Associated Polymer Nanocomposites by Controlling Cooperative Intersheet Hydrogen Bonding
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Tuning the Mechanical Properties of Graphene Oxide Paper and Its Associated Polymer Nanocomposites by Controlling Cooperative Intersheet Hydrogen Bonding

Compton, Owen C ; Cranford, Steven W ; Putz, Karl W ; An, Zhi ; Brinson, L. Catherine ; Buehler, Markus J ; Nguyen, SonBinh T

ACS nano, 2012-03, Vol.6 (3), p.2008-2019 [Periódico revisado por pares]

United States: American Chemical Society

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9
Probing the Self-Assembly Mechanism of Diphenylalanine-Based Peptide Nanovesicles and Nanotubes
Probing the Self-Assembly Mechanism of Diphenylalanine-Based Peptide Nanovesicles and Nanotubes
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Probing the Self-Assembly Mechanism of Diphenylalanine-Based Peptide Nanovesicles and Nanotubes

Guo, Cong ; Luo, Yin ; Zhou, Ruhong ; Wei, Guanghong

ACS nano, 2012-05, Vol.6 (5), p.3907-3918 [Periódico revisado por pares]

United States: American Chemical Society

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10
Transition Metal Ion Interactions with Disordered Amyloid‑β Peptides in the Pathogenesis of Alzheimer’s Disease: Insights from Computational Chemistry Studies
Transition Metal Ion Interactions with Disordered Amyloid‑β Peptides in the Pathogenesis of Alzheimer’s Disease: Insights from Computational Chemistry Studies
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Transition Metal Ion Interactions with Disordered Amyloid‑β Peptides in the Pathogenesis of Alzheimer’s Disease: Insights from Computational Chemistry Studies

Strodel, Birgit ; Coskuner-Weber, Orkid

Journal of chemical information and modeling, 2019-05, Vol.59 (5), p.1782-1805 [Periódico revisado por pares]

United States: American Chemical Society

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