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Molecular dynamics simulations in photosynthesis [PDF]
Photosynthesis Research, 2020 AbstractPhotosynthesis is regulated by a dynamic interplay between proteins, enzymes, pigments, lipids, and cofactors that takes place on a large spatio-temporal scale. Molecular dynamics (MD) simulations provide a powerful toolkit to investigate dynamical processes in (bio)molecular ensembles from the (sub)picosecond to the (sub)millisecond regime and
Nicoletta Liguori +3 more
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Molecular dynamics simulations of liquid flow in and around carbon nanotubes [PDF]
, 2010 Using recently-developed fluid state controllers [1], we apply continuum fluid boundary conditions to molecular dynamics (MD) simulations of liquid argon flow past a carbon nanotube (CNT) and through a CNT membrane. Advantages of this method are that it:
William D. Nicholls +5 more
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Biomolecules, 2021 The urgent need for novel and effective drugs against the SARS-CoV-2 coronavirus pandemic has stimulated research worldwide. The Papain-like protease (PLpro), which is essential for viral replication, shares a similar active site structural architecture ...
Dakshinamurthy Sivakumar, Matthias Stein
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Mononuclear manganese complexes as hydrogen evolving catalysts
Frontiers in Chemistry, 2022 Molecular hydrogen (H2) is one of the pillars of future non-fossil energy supply. In the quest for alternative, non-precious metal catalysts for hydrogen generation to replace platinum, biological systems such as the enzyme hydrogenase serve as a ...
Vishakha Kaim +3 more
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Solid Phase and Stability Investigation of a Co-Crystal in the l-Valine/l-Leucine System
Crystals, 2023 Some amino acid systems are known to exhibit solid solution and/or co-crystal behavior upon crystallization, which significantly affects their phase diagrams and complicates the design of their purification processes. Such behaviors are observed in the l-
Vico Tenberg +2 more
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Molecular dynamics simulations [PDF]
Journal of Physics: Condensed Matter, 2004 38 pages, 11 figures, to appear in J.
Binder, K. +4 more
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Mechanism of Diiron Hydrogenase Complexes Controlled by Nature of Bridging Dithiolate Ligand
ChemistryOpen, 2022 Bio‐inorganic complexes inspired by hydrogenase enzymes are designed to catalyze the hydrogen evolution reaction (HER). A series of new diiron hydrogenase mimic complexes with one or two terminal tris(4‐methoxyphenyl)phosphine and different μ‐bridging ...
Dr. Mookan Natarajan +4 more
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Molecular Dynamics Simulations: Advances and Applications
Molecules, 2022 Molecular dynamics (MD) simulations have led to great advances in many scientific disciplines, such as chemical physics, materials science, and biophysics [...]
Hugo A. L. Filipe, Luís M. S. Loura
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Molecular Dynamics Simulations of Biomolecules [PDF]
Accounts of Chemical Research, 2002 Molecular dynamics simulations are important tools for understanding the physical basis of the structure and function of biological macromolecules. The early view of proteins as relatively rigid structures has been replaced by a dynamic model in which the internal motions and resulting conformational changes play an essential role in their function ...
Martin, Karplus, J Andrew, McCammon
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Frontiers in Chemistry, 2021 There are multiple drugs for the treatment of type 2 diabetes, including traditional sulfonylureas biguanides, glinides, thiazolidinediones, α-glucosidase inhibitors, glucagon-like peptide-1 (GLP-1) receptor agonists, dipeptidyl peptidase IV (DPP-4 ...
Shitao Zhang +6 more
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