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  1. 1
    Updates to the Integrated Protein–Protein Interaction Benchmarks: Docking Benchmark Version 5 and Affinity Benchmark Version 2

    Updates to the Integrated Protein–Protein Interaction Benchmarks: Docking Benchmark Version 5 and Affinity Benchmark Version 2 by Thom Vreven, Iain H. Moal, Anna Vangone, Brian G. Pierce, Panagiotis L. Kastritis, Mieczyslaw Torchala, Raphaël A. G. Chaleil, Brian Jiménez‐García, Paul A. Bates, Juan Fernández‐Recio, Alexandre M. J. J. Bonvin, Zhiping Weng

    Published 2015
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  2. 2
    Mechanical properties of lipid bilayers from molecular dynamics simulation

    Mechanical properties of lipid bilayers from molecular dynamics simulation by Richard M. Venable, Frank L. H. Brown, Richard W. Pastor

    Published 2015
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  3. 3
    Alchembed: A Computational Method for Incorporating Multiple Proteins into Complex Lipid Geometries

    Alchembed: A Computational Method for Incorporating Multiple Proteins into Complex Lipid Geometries by Elizabeth E. Jefferys, Zara A. Sands, Jiye Shi, Mark S.P. Sansom, P. W. Fowler

    Published 2015
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  4. 4
    Molecular Dynamics and Physical Stability of Coamorphous Ezetimib and Indapamide Mixtures

    Molecular Dynamics and Physical Stability of Coamorphous Ezetimib and Indapamide Mixtures by Justyna Knapik-Kowalczuk, Ż. Wojnarowska, K. Grzybowska, Karolina Jurkiewicz, Lidia Tajber, Marian Paluch

    Published 2015
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  5. 5
    Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation

    Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation by Yinglong Miao, Victoria A. Feher, J. Andrew McCammon

    Published 2015
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  6. 6
    On Possible Pitfalls in ab Initio Quantum Mechanics/Molecular Mechanics Minimization Approaches for Studies of Enzymatic Reactions

    On Possible Pitfalls in ab Initio Quantum Mechanics/Molecular Mechanics Minimization Approaches for Studies of Enzymatic Reactions by Marco Klähn, Sonja Braun‐Sand, Edina Rosta, Arieh Warshel

    Published 2005
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  7. 7
    Primary Nucleation Kinetics of Short Fibril-Forming Amyloidogenic Peptides

    Primary Nucleation Kinetics of Short Fibril-Forming Amyloidogenic Peptides by Jurriaan A. Luiken, Peter G. Bolhuis

    Published 2015
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  8. 8
    Structured Crowding and Its Effects on Enzyme Catalysis

    Structured Crowding and Its Effects on Enzyme Catalysis by Buyong Ma, Ruth Nussinov

    Published 2013
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  9. 9
    Interfacial Activation of <i>Candida antarctica</i> Lipase B: Combined Evidence from Experiment and Simulation

    Interfacial Activation of <i>Candida antarctica</i> Lipase B: Combined Evidence from Experiment and Simulation by Themistoklis Zisis, Peter L. Freddolino, Petri Turunen, Muriel C. F. van Teeseling, Alan E. Rowan, Kerstin G. Blank

    Published 2015
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  10. 10
    Searching target sites on DNA by proteins: Role of DNA dynamics under confinement

    Searching target sites on DNA by proteins: Role of DNA dynamics under confinement by Anupam Mondal, Arnab Bhattacherjee

    Published 2015
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  11. 11
    The Calcium Goes Meow: Effects of Ions and Glycosylation on Fel d 1, the Major Cat Allergen

    The Calcium Goes Meow: Effects of Ions and Glycosylation on Fel d 1, the Major Cat Allergen by Rodrigo Ligabue‐Braun, Liana G. Sachett, Laércio Pol Fachin, Hugo Verli

    Published 2015
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  12. 12
    Examining the Mechanical Equilibrium of Microscopic Stresses in Molecular Simulations

    Examining the Mechanical Equilibrium of Microscopic Stresses in Molecular Simulations by Alejandro Torres-Sánchez, Juan M. Vanegas, Marino Arroyo

    Published 2015
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  13. 13
    Insights into the binding of intrinsically disordered proteins from molecular dynamics simulation

    Insights into the binding of intrinsically disordered proteins from molecular dynamics simulation by Christopher M. Baker, Robert B. Best

    Published 2013
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  14. 14
    MemProtMD: Automated Insertion of Membrane Protein Structures into Explicit Lipid Membranes

    MemProtMD: Automated Insertion of Membrane Protein Structures into Explicit Lipid Membranes by Phillip J. Stansfeld, Joseph E. Goose, Martin Caffrey, Elisabeth P. Carpenter, Joanne L. Parker, Simon Newstead, Mark S.P. Sansom

    Published 2015
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  15. 15
    Enzymes: An integrated view of structure, dynamics and function

    Enzymes: An integrated view of structure, dynamics and function by Pratul K. Agarwal

    Published 2006
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  16. 16
    iAPBS: a programming interface to the adaptive Poisson–Boltzmann solver

    iAPBS: a programming interface to the adaptive Poisson–Boltzmann solver by Robert Konečný, Nathan Baker, J. Andrew McCammon

    Published 2012
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  17. 17
    Mapping the Dynamics Landscape of Conformational Transitions in Enzyme: The Adenylate Kinase Case

    Mapping the Dynamics Landscape of Conformational Transitions in Enzyme: The Adenylate Kinase Case by Dechang Li, Ming S. Liu, Baohua Ji

    Published 2015
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  18. 18
    Understanding DNA under oxidative stress and sensitization: the role of molecular modeling

    Understanding DNA under oxidative stress and sensitization: the role of molecular modeling by Élise Dumont, Antonio Monari

    Published 2015
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  19. 19
    GENESIS: a hybrid‐parallel and multi‐scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations

    GENESIS: a hybrid‐parallel and multi‐scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations by Jaewoon Jung, Takaharu Mori, Chigusa Kobayashi, Yasuhiro Matsunaga, Takao Yoda, Michael Feig, Yuji Sugita

    Published 2015
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  20. 20
    Dynamics in electron transfer protein complexes

    Dynamics in electron transfer protein complexes by Qamar Bashir, Sandra Scanu, Marcellus Ubbink

    Published 2011
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