Intramolecular Vibrations Complement the Robustness of Primary Charge Separation in a Dimer Model of the Photosystem II Reaction Center [PDF]
J. Phys. Chem. Lett. 9, 4921 (2018), 2018 The energy conversion of oxygenic photosynthesis is triggered by primary charge separation in proteins at the photosystem II reaction center. Here, we investigate the impacts of the protein environment and intramolecular vibrations on primary charge separation at the photosystem II reaction center.
arxiv +1 more source
Intramolecular dynamics. III. Theoretical studies of the CH overtone spectra for benzene [PDF]
, 1992 The electronic states of the ionic excimer Ar + + 2 are calculated using ab initio multireference configuration interaction and effective core pseudopotentials.
Marcus, R. A., Zhang, Yongfeng
core +1 more source
Ten-dimensional wave packet simulations of methane scattering [PDF]
, 1998 We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations.
A. P. J. Jansen, Burghgraef H., R. Milot
core +3 more sources
Atomic force microscopy shows that vaccinia topoisomerase IB generates filaments on DNA in a cooperative fashion [PDF]
, 2005 Type IB DNA topoisomerases cleave and rejoin one strand of the DNA duplex, allowing for the removal of supercoils generated during replication and transcription.
Dekker, Cees +5 more
core +2 more sources
PEP-FOLD4: a pH-dependent force field for peptide structure prediction in aqueous solution
Nucleic Acids Res., 2023 Accurate and fast structure prediction of peptides of less 40 amino acids in aqueous solution has many biological applications, but their conformations are pH- and salt concentration-dependent.
Julien Rey +4 more
semanticscholar +1 more source
Reviews in Analytical Chemistry, 2020 The quantification of the interactions between biomolecules and materials interfaces is crucial for design and synthesis functional hybrid bionanomaterials for materials science, nanotechnology, biosensor, biomedicine, tissue engineering, and other ...
Wang Li +4 more
doaj +1 more source
Interactions between two C60 molecules measured by scanning probe microscopies [PDF]
Nanotechnology 26 (2015) 445703 (6pp), 2017 C60-functionalized tips are used to probe C60 molecules on Cu(111) with scanning tunneling and atomic force microscopy. Distinct and complex intramolecular contrasts are found. Maximal attractive forces are observed when for both molecules a [6,6] bond faces a hexagon of the other molecule. Density functional theory calculations including parameterized
arxiv +1 more source
Microscopic mechanisms of thermal and driven diffusion of non rigid molecules on surfaces [PDF]
, 2002 The motion of molecules on solid surfaces is of interest for technological applications such as catalysis and lubrication, but it is also a theoretical challenge at a more fundamental level.
A. Fasolino +19 more
core +2 more sources
Structural and electronic properties of the metal-metal intramolecular junctions of single-walled carbon nanotubes [PDF]
Physical Review B 69, 235413 (2004), 2005 Several intramolecular junctions (IMJs) connecting two metallic (11, 8) and (9, 6) carbon nanotubes along their common axis have been realized by using a layer-divided technique to the nanotubes and introducing the topological defects. Atomic structure of each IMJ configuration is optimized with a combination of density-functional theory (DFT) and the ...
arxiv +1 more source
Molecules, 2017 In all of the classical force fields, electrostatic interaction is simply treated and explicit electronic polarizability is neglected. The condensed-phase polarization, relative to the gas-phase charge distributions, is commonly accounted for in an ...
Huiying Chu +4 more
doaj +1 more source