Results 11 to 20 of about 7,932,784 (254)
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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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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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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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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Challenges for ab initio molecular dynamics simulations of electrochemical interfaces [PDF]
, 2023 The modelling of electrochemical interfaces between a liquid electrolyte and an electrode from a quantum chemical perspective is typically done by performing ab initio molecular dynamics simulations.
Axel, Gross
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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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Optimal bond-constraint topology for molecular dynamics simulations of cholesterol [PDF]
, 2022 We recently observed artificial temperature gradients in molecular dynamics (MD) simulations of phase separating ternary lipid mixtures using the Martini 2 force field.
Balázs, Fábián +2 more
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Study on the temperature dependence of the bulk modulus of polyisoprene by molecular dynamics simulations [PDF]
, 2008 The temperature dependence of the bulk modulus of polyisoprene has been studied using molecular dynamics simulations. Virtual polyisoprenes have been submitted to volume contractions above and below the glass transition. Bulk modulus has been observed to
GILORMINI, Pierre +2 more
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