Results 1 to 10 of about 628,459 (186)

Molecular dynamics simulations [PDF]

Journal of Physics: Condensed Matter, 2004
38 pages, 11 figures, to appear in J.
Binder, K., Horbach, J., Kob, W., Paul, W., Varnik, F.   +4 more
openaire   +5 more sources

Molecular Dynamics Simulations of Liposomes: Structure, Dynamics, and Applications [PDF]

Membranes
Liposomes are nanoscale, spherical vesicles composed of phospholipid bilayers, typically ranging from 50 to 200 nm in diameter. Their unique ability to encapsulate both hydrophilic and hydrophobic molecules makes them powerful nanocarriers for drug ...
Ehsan Khodadadi, Ehsaneh Khodadadi, Parth Chaturvedi, Mahmoud Moradi   +3 more
doaj   +2 more sources

Binding of SARS-CoV Covalent Non-Covalent Inhibitors to the SARS-CoV-2 Papain-Like Protease and Ovarian Tumor Domain Deubiquitinases

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
doaj   +1 more source

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, Meenakshi Joshi, Matthias Stein, Sandeep Kaur-Ghumaan   +3 more
doaj   +1 more source

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, Matthias Stein, Heike Lorenz   +2 more
doaj   +1 more source

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, Naveen Kumar, Dr. Meenakshi Joshi, Prof. Dr. Matthias Stein, Dr. Sandeep Kaur‐Ghumaan   +4 more
doaj   +1 more source

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
doaj   +1 more source

Structure and dynamics of the E. coli chemotaxis core signaling complex by cryo-electron tomography and molecular simulations [PDF]

, 2020
To enable the processing of chemical gradients, chemotactic bacteria possess large arrays of transmembrane chemoreceptors, the histidine kinase CheA, and the adaptor protein CheW, organized as coupled core-signaling units (CSU). Despite decades of study,
Cassidy, Keith, Himes, Benjamin A., Luthey-Schulten, Z., Ma, Jun, Parkinson, John S., Stansfeld, Phillip J., Sun, Dapeng, Zhang, Peijun, Zhao, Gongpu   +8 more
core   +1 more source

Targeting N-Terminal Human Maltase-Glucoamylase to Unravel Possible Inhibitors Using Molecular Docking, Molecular Dynamics Simulations, and Adaptive Steered Molecular Dynamics Simulations

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, Yi Wang, Lu Han, Xueqi Fu, Song Wang, Wannan Li, Weiwei Han   +6 more
doaj   +1 more source

Molecular Dynamics Simulations of Deformable Viral Capsomers

Viruses, 2023
Most coarse-grained models of individual capsomers associated with viruses employ rigid building blocks that do not exhibit shape adaptation during self-assembly.
Lauren B. Nilsson, Fanbo Sun, J. C. S. Kadupitiya, Vikram Jadhao   +3 more
doaj   +1 more source