Results 31 to 40 of about 15,544 (215)
Molecular Dynamics Simulation of Prewetting [PDF]
The Journal of Physical Chemistry C, 2007 Large-scale molecular dynamics simulations are used to determine the phase diagram of a Lennard-Jones system with and without prewetting. The simulations show that the normal condensation in the homogeneous bulk system, in the case of an attractive solid surface, is extended with a single first-order prewetting phase transition to a fluid layer of a ...
openaire +1 more source
pH‐mediated activation of the lysosomal arginine sensor SLC38A9
FEBS Letters, EarlyView.Cells monitor nutrient levels via the lysosomal transporter SLC38A9 to activate the mechanistic target of rapamycin complex 1 (mTORC1). This study reveals that SLC38A9 function is regulated by pH. We identified histidine 544 as a critical pH sensor that undergoes conformational changes to control amino acid efflux from lysosomes; therefore, it ...
Xuelang Mu, Ampon Sae Her, Tamir Gonen
wiley +1 more source
Computational Spectroscopy and Reaction Dynamics
CHIMIA, 2011 Physico- and bio-chemical processes on the femto- to picosecond time scale are ideally suited to be investigated with all-atom simulations.
Pierre-Andre Cazade +3 more
doaj +1 more source
Electrostatic screening in molecular dynamics simulations [PDF]
"Protein Engineering, Design and Selection", 1991 The screened Coulombic potential has been shown to describe satisfactorily equilibrium properties like pK shifts, the effects of charged groups on redox potentials and binding constants of metal ions. To test how well the screening of the electrostatic potential describes the dynamical trajectory of a macromolecular system, a series of comparative ...
Solmajer T, Mehler EL
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Modulation of Homer1 EVH1 domain internal dynamics by putative autism‐associated mutations
FEBS Letters, EarlyView.The putative autism‐associated M65I and S97L variants of the EVH1 domain of the postsynaptic scaffold protein Homer1 do not exhibit substantial changes in their overall structure or partner binding. Both of them, but especially the M65I variant, show altered internal dynamics relative to the wild‐type domain on the μs‐ms timescale, indicated by the ...
Fanni Farkas +6 more
wiley +1 more source
Molecular Oncology, EarlyView.Keratin 19 (KRT19) is overexpressed in high‐grade serous ovarian cancer with high levels of Kallikrein‐related peptidases (KLK) 4–7 and is associated with poor survival. In vivo analyses demonstrate that elevated KRT19 increases peritoneal tumour burden.
Sophia Bielesch +13 more
wiley +1 more source
Aggregation of Amyloidogenic Peptide Uperin—Molecular Dynamics Simulations
Molecules, 2023 Uperin 3.5 is a remarkable natural peptide obtained from the skin of toadlets comprised of 17 amino acids which exhibits both antimicrobial and amyloidogenic properties.
Elena Ermakova +5 more
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Molecular dynamics simulations of detonation instability [PDF]
Physical Review E, 2008 7 pages, 6 figures. Submitted to Phys. Rev. E Minor edits.
Heim, Andrew J. +3 more
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Molecular Oncology, EarlyView.We have established a humanized orthotopic patient‐derived xenograft (Hu‐oPDX) mouse model of high‐grade serous ovarian cancer (HGSOC) that recapitulates human tumor–immune interactions. Using combined anti‐PD‐L1/anti‐CD73 immunotherapy, we demonstrate the model's improved biological relevance and enhanced translational value for preclinical ...
Luka Tandaric +10 more
wiley +1 more source
Protocol for Molecular Dynamics Simulations of Proteins
Bio-Protocol, 2016 Molecular dynamics (MD) simulations have become one of the most important tools in understanding the behavior of bio-molecules on nanosecond to microsecond time scales.
MNV Prasad Gajula +2 more
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