Results 141 to 150 of about 28,142 (308)
Ab Initio Molecular Dynamics on Quantum Computers
One of the most promising applications of quantum computing is the quantum-chemical calculation of molecular properties [1,2,3]. On near-term quantum computers, the electronic ground state wave function of a given molecule can be found by minimizing ...
Heitkämper, Juliane +3 more
core
Cybernetic spectroscopy of molecular rototranslation in the liquid state
, 1982 We introduce (following Ciccotti et al.) the subject of cybernetic spectroscopy with reference to the computer simulation of rototranslational mixed a.c.f.'s in the molecule-fixed frame of CH2Cl2 in the liquid state (E.M.L.G. pilot project). The detailed
FERRARIO, Mauro, M. W. Evans
core +1 more source
FEBS Letters, EarlyView.Inositol pyrophosphates are energy‐rich signaling molecules that perform critical functions in cells. Three different families of phosphatases hydrolyze the β phosphate of the inositol pyrophosphate molecules: two have narrow specificities and one is promiscuous.
Ronda J. Rolfes
wiley +1 more source
Using Reycled Computers to Construct a Beowulf Cluster for Molecular Modeling
, 2009 Advisor: Maria Bohorquez ; Timothy UrnessThe process of using recycled computers to construct a Beowulf cluster in order to simulate the molecular dynamics of a chemical system is explored.
Flemming, Creston
core
Developing performance-portable molecular dynamics kernels in Open CL [PDF]
, 2012 This paper investigates the development of a molecular dynamics code that is highly portable between architectures. Using OpenCL, we develop an implementation of Sandia’s miniMD benchmark that achieves good levels of performance across a wide range of ...
Pennycook, Simon J., Jarvis, Stephen A.
core
Design and analysis strategies for robust microbiome ageing research
FEBS Letters, EarlyView.The gut microbiome changes with age and associates with age‐related morbidity and mortality, establishing it as a potential biomarker and intervention target for ageing. Realising this potential requires methodological rigour, yet distinguishing biological signals from methodological artefacts remains challenging across cohorts. This review provides an
Mark Olenik +5 more
wiley +1 more source
FEBS Letters, EarlyView.CT10 regulator of kinase (CRK) and CRK‐Like (CRKL) are signaling adaptors driving cell adhesion, motility, differentiation, and proliferation. SH2‐domain containing (SH) proteins are enriched in YXXP motifs which when phosphorylated create preferred binding sites for CRK family SH2 domains.
Phoebe M. Cousens +8 more
wiley +1 more source
On Constructing A Molecular Computer
, 1995 It has recently been suggested that under some circumstances computers based on molecular interactions may be a viable alternative to computers based on electronics. Here, some practical aspects of constructing a molecular computer are considered.
Leonard M. Adleman
core
Accelerated variational quantum eigensolver with joint Bell measurement
Physical Review ResearchThe variational quantum eigensolver (VQE) stands as a prominent quantum-classical hybrid algorithm for near-term quantum computers to obtain the ground states of molecular Hamiltonians in quantum chemistry.
Chenfeng Cao +2 more
doaj +1 more source
FEBS Letters, EarlyView.Protein aggregates threaten proteostasis and cell health. In human cells, Hsp70–J‐domain protein‐based disaggregases remove aggregates, but how they assemble remains unclear. Our biochemical findings show that DNAJA2‐ and DNAJB1‐containing disaggregase scaffolds enhance luciferase aggregate targeting, and that Hsp70 recruitment by both J‐domain ...
Anna Szlachcic, Nadinath B. Nillegoda
wiley +1 more source