Results 71 to 80 of about 3,389,396 (288)
Quantum computing for molecular vibrational energies: A comprehensive study
Materials Today QuantumIn this work, we present a comprehensive comparative study between two different Ansatz quantum circuits, specifically the Unitary Vibrational Coupled Cluster (UVCC) and the Compact Heuristic Circuit (CHC) with use in computational chemistry.
Somasundaram R. +3 more
doaj +1 more source
In silico and in vitro exploration of a tyrosinase for biocatalytic production of catechols
FEBS Open Bio, EarlyView.Tyrosinase from Ralstonia pseudosolanacearum is a promising biocatalyst for producing valuable catechols from monophenol substrates. This tyrosinase is uniquely suited to this due to its high monophenolase : diphenolase ratio. We combined in silico docking and in vivo kinetic characterisation of this tyrosinase with 11 industrially relevant monophenols,
James Britton +6 more
wiley +1 more source
iScienceSummary: Prolyl-4-hydroxylation is an ancient evolutionarily conserved post-translational modification (PTM) critical for both structural and regulatory functions in multicellular life forms. This PTM plays a pivotal role in stabilizing collagen’s triple
Ashutosh Joshi +2 more
doaj +1 more source
Learning a Local-Variable Model of Aromatic and Conjugated Systems
ACS Central Science, 2018 A collection of new approaches to building and training neural networks, collectively referred to as deep learning, are attracting attention in theoretical chemistry.
Matthew K. Matlock +2 more
doaj +1 more source
Quantum chemical exercise linking computational chemistry to general chemistry topics
Chemistry Teacher International, 2020 Students in a second semester general chemistry course used quantum chemical calculations to investigate and reinforce general chemistry concepts. Students explored the isomers of hypochlorous acid, made predictions of miscibility via dipole moments ...
Simpson Scott +5 more
doaj +1 more source
Adenosine triphosphate as a modulator of protein interactions and stability
FEBS Open Bio, EarlyView.ATP is best known as the cell's energy currency, but it also shapes how proteins fold, interact, aggregate and form biomolecular condensates. This review explains the emerging physical principles behind these effects, including weak binding to charged protein regions, magnesium‐dependent behaviour and concentration‐dependent control of protein ...
Shuyuan Tan, Robin Curtis
wiley +1 more source
Demonstrating Bayesian quantum phase estimation with quantum error detection
Physical Review ResearchQuantum phase estimation (QPE) serves as a building block of many different quantum algorithms and finds important applications in computational chemistry problems.
Kentaro Yamamoto +3 more
doaj +1 more source
In situ upgrade of quantum simulators to universal computers [PDF]
, 2018 Quantum simulators, machines that can replicate the dynamics of quantum systems, are being built as useful devices and are seen as a stepping stone to universal quantum computers.
Benjamin Dive +7 more
core +1 more source
, 2023 <p>CUDA Quantum is now available <a href="https://pypi.org/project/cuda-quantum/">on PyPI</a>! For the initial PyPI release, the NVIDIA multi-gpu and tensornet backends are not yet included. Check out our Docker images <a href="https:
The CUDA Quantum development team
core +1 more source
Heterotropic regulation and negative homotropic cooperativity
FEBS Open Bio, EarlyView.We identified a structural module common to some proteins that couple negative cooperativity with heterotropic regulation, two features that rarely coexist. These proteins are ring‐like and present an ordered asymmetry whereby noncontacting subunits are symmetric, and their tertiary structure differs from that of contacting subunits.
Veronica Morea +5 more
wiley +1 more source