Results 11 to 20 of about 15,544 (215)
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 [PDF]
Journal of Physics: Condensed Matter, 2004 38 pages, 11 figures, to appear in J.
Binder, K. +4 more
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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 The early view of proteins as relatively rigid structures has been replaced by a dynamic model in which the internal motions and resulting conformational changes play an essential role in their function ...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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Molecular dynamics simulations [PDF]
Current Biology, 1997 Originally the province of theorists only, molecular dynamics simulations are now accessible to a broad range of scientists. Advances in methodology, coupled with the development of fast and relatively inexpensive computer workstations, have increased the efficiency, accuracy, reliability, and applicability of these methods. Crossing important research
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Molecular Dynamics Simulations of Drug-Conjugated Cell-Penetrating Peptides
Pharmaceuticals, 2023 Cell-penetrating peptides (CPPs) are small peptides capable of translocating through biological membranes carrying various attached cargo into cells and even into the nucleus. They may also participate in transcellular transport.
Márton Ivánczi +3 more
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Molecular dynamics simulations and drug discovery
BMC Biology, 2011 This review discusses the many roles atomistic computer simulations of macromolecular (for example, protein) receptors and their associated small-molecule ligands can play in drug discovery, including the identification of cryptic or allosteric binding ...
Durrant Jacob D, McCammon J Andrew
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Frontiers in Chemistry, 2021 Glutamine 5′-phosphoribosylpyrophosphate amidotransferase (GPATase) catalyzes the synthesis of phosphoribosylamine, pyrophosphate, and glutamate from phosphoribosylpyrophosphate, as well as glutamine at two sites (i.e., glutaminase and ...
Congcong Li +7 more
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Nonequilibrium Molecular Dynamics Simulations of Coal Ash
Energies, 2020 Both molecular dynamics (MD) and nonequilibrium molecular dynamics (NEMD) simulations were performed to simulate coal ashes using the Guillot-Sator model in this work.
Shi Yu +4 more
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Molecular modelling of cementitious materials: current progress and benefits
RILEM Technical Letters, 2023 Developing new sustainable concrete technology has become an urgent need, requiring faster and deeper insights into the fundamental mechanisms driving the cement hydration reactions. Molecular simulations have the potential to provide such understanding
Aslam Kunhi Mohamed +3 more
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Molecular dynamics simulations of a helicase [PDF]
Proteins: Structure, Function, and Bioinformatics, 2003 AbstractHelicases are ubiquitous enzymes involved in nucleic acid metabolism. The PcrA DNA helicase is an essential bacterial protein involved in rolling circle plasmid replication and DNA repair. Recent crystal structures of PcrA bound to DNA indicate that a flexible loop mediates a functionally important rigid‐body‐domain rotation.
Katherine, Cox +3 more
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