Results 111 to 120 of about 41,014 (318)

Comparing ANI-2x, ANI-1ccx neural networks, force field, and DFT methods for predicting conformational potential energy of organic molecules

Scientific Reports
In this study, the conformational potential energy surfaces of Amylmetacresol, Benzocaine, Dopamine, Betazole, and Betahistine molecules were scanned and analyzed using the neural network architecture ANI-2 × and ANI-1ccx, the force field method OPLS ...
Mozafar Rezaee, Saeid Ekrami, Seyed Majid Hashemianzadeh   +2 more
doaj   +1 more source

Effects of Aging, Cognitive Dysfunction, Brain Atrophy on Hemoglobin Concentrations and Optical Pathlength at Rest in the Prefrontal Cortex: A Time-Resolved Spectroscopy Study

Applied Sciences, 2019
Background: In order to evaluate usefulness of a time-resolved spectroscopy (TRS) in screening test of cognitive dysfunction, we studied the effects of aging, cognitive dysfunction, brain atrophy on hemoglobin (Hb) concentrations and optical pathlengths (
Kaoru Sakatani, Lizhen Hu, Katsunori Oyama, Yukio Yamada   +3 more
doaj   +1 more source

Molecular Simulation of Caloric Properties of Fluids Modelled by Force Fields with Intramolecular Contributions: Application to Heat Capacities

, 2017
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for systems ...
Jirsák, Jan, Nezbeda, Ivo, Qi, Weikai, Smith, William R.   +3 more
core   +1 more source

Light and electron microscopic studies of cellular localization of oPL with monoclonal and polyclonal antibodies. [PDF]

, 1992
F. B. P. Wooding, Gareth J. Morgan, I. A. Forsyth, Geoffrey W. Butcher, Amanda Hutchings, S. A. Billingsley, P. D. Gluckman   +6 more
openalex   +1 more source

A comparative evaluation of the enhanced PLS‐Tree algorithm with multiple latent score vectors

Journal of Advanced Manufacturing and Processing, EarlyView.
Abstract Multicollinearity and heterogeneity are prevalent challenges in the analysis of process industry datasets, necessitating algorithms capable of addressing both simultaneously. The partial least squares (PLS)‐Tree algorithm, which integrates PLS regression with decision tree methodologies, stands out by concurrently addressing data heterogeneity
Shyam Panjwani, Alice Almazan, Hao Wei, Konstantinos Spetsieris   +3 more
wiley   +1 more source

Structured Lipids: Synthesis, Genetic Engineering, and Applications

Journal of the American Oil Chemists' Society, EarlyView.
ABSTRACT Lipids are essential to the human body, but some can be harmful. As a result, current research focuses on structured lipids (SLs), which are engineered to have specific fatty acid arrangements. These structural modifications can enhance both nutritional and physical properties.
Chandu S. Madankar, Avishkar S. Bhagat, Elham K. Nasser, Ammar B. Altemimi, Francesco Cacciola, Nasser Mahna   +5 more
wiley   +1 more source

Piecewise multivariate modelling of sequential metabolic profiling data

BMC Bioinformatics, 2008
Background Modelling the time-related behaviour of biological systems is essential for understanding their dynamic responses to perturbations. In metabolic profiling studies, the sampling rate and number of sampling points are often restricted due to ...
Nicholson Jeremy K, Lundstedt Torbjörn, Ebbels Timothy MD, Cloarec Olivier, Rantalainen Mattias, Holmes Elaine, Trygg Johan   +6 more
doaj   +1 more source

A Commentary on: Stringer J (1967) Operational research for “multi-organisations” Opl Res Q., 18: 105–120 [PDF]

, 2000
C. J. L. Yewlett
openalex   +1 more source

Analysis of plant metabolomics data using identification‐free approaches

Applications in Plant Sciences, EarlyView.
Abstract Plant metabolomes are structurally diverse. One of the most popular techniques for sampling this diversity is liquid chromatography–mass spectrometry (LC‐MS), which typically detects thousands of peaks from single organ extracts, many representing true metabolites.
Xinyu Yuan, Nathaniel S. S. Smith, Gaurav D. Moghe   +2 more
wiley   +1 more source

Optimal production stopping and restarting times for an EOQ model with deteriorating items. A commentary on Yan and Cheng (1998). J Opl Res Soc49: 1288-1295 [PDF]

, 2001
S. K. Goyal
openalex   +1 more source