Results 31 to 40 of about 7,871,511 (280)
NMRDSP: an accurate prediction of protein shape strings from NMR chemical shifts and sequence data. [PDF]
PLoS ONE, 2013 Shape string is structural sequence and is an extremely important structure representation of protein backbone conformations. Nuclear magnetic resonance chemical shifts give a strong correlation with the local protein structure, and are exploited to ...
Wusong Mao +5 more
doaj +1 more source
Chemical accuracy from quantum Monte Carlo for the benzene dimer [PDF]
The Journal of Chemical Physics, 2015 We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals.
Sam Azadi, R. E. Cohen
openaire +5 more sources
Chemical accuracy in modeling halide ion hydration from many-body representations
Advances in Physics: X, 2019 Despite the key role that ionic solutions play in several natural and industrial processes, a unified, molecular-level understanding of how ions affect the structure and dynamics of water across different phases remains elusive. In this context, computer
Francesco Paesani +2 more
doaj +1 more source
DECIMER 1.0: deep learning for chemical image recognition using transformers
Journal of Cheminformatics, 2021 The amount of data available on chemical structures and their properties has increased steadily over the past decades. In particular, articles published before the mid-1990 are available only in printed or scanned form. The extraction and storage of data
Kohulan Rajan +2 more
doaj +1 more source
, 1961 Quarterly supplement for "the regular journals of the American Chemical Society," containing annotated bibliographies of chemical documentation literature as well as information about meetings, conferences, awards, scholarships, and other news from the ...
American Chemical Society. Division of Chemical Literature. +1 more
core +3 more sources
Systematic reviews of diagnostic test accuracy
, 2008 More and more systematic reviews of diagnostic test accuracy studies are being published, but they can be methodologically challenging. In this paper, the authors present some of the recent developments in the methodology for conducting systematic ...
JJ Deeks +6 more
core +1 more source
Improving the accuracy of 31P NMR chemical shift calculations by use of scaling methods
Beilstein Journal of Organic Chemistry, 2023 Calculation of 31P NMR chemical shifts for a series of tri- and tetracoordinate phosphorus compounds using several basis sets and density functional theory (DFT) functionals gave a modest fit to experimental chemical shifts, but an excellent linear fit ...
William H. Hersh, Tsz-Yeung Chan
doaj +1 more source
, 1962 Quarterly supplement for "the regular journals of the American Chemical Society," containing annotated bibliographies of chemical documentation literature as well as information about meetings, conferences, awards, scholarships, and other news from the ...
American Chemical Society. Division of Chemical Literature. +1 more
core +3 more sources
New Journal of Physics, 2020 Accurate quantification of absolute concentrations represents a major challenge for atom probe tomography (APT) since the field evaporation process is affected significantly by the measurement parameters. In the present work we investigate systematically
Marcus Hans, Jochen M Schneider
doaj +1 more source
FEBS Letters, EarlyView.Proteostasis and the gut microbiota play a key role in shaping host physiology. Microbiota‐derived metabolites, vitamins, and RNA modulate host proteostasis. Findings from model systems, including C. elegans, indicate microbes can either stabilize or disrupt host proteostasis.
Abhishek Anil Dubey, Maria Ermolaeva
wiley +1 more source