Simulation studies of polypeptoids using replica exchange with dynamical scaling and dihedral biasing
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26887
Abstract: Polypeptoids differ from polypeptides in that the amide bond can more frequently adopt both cis and trans conformations. The transition between the two conformations requires overcoming a large energy barrier, making it difficult for conventional… read more here.
Keywords: replica exchange; replica; simulation studies; amide bond ... See more keywords
Inference about ratios of age‐standardized rates with sampling errors in the population denominators for estimating both rates
Sign Up to like & getrecommendations! Published in 2022 at "Statistics in Medicine"
DOI: 10.1002/sim.9344
Abstract: A rate ratio (RR) is an important metric for comparing cancer risks among different subpopulations. Inference for RR becomes complicated when populations used for calculating age‐standardized cancer rates involve sampling errors, a situation that arises… read more here.
Keywords: sampling errors; simulation studies; age standardized; population ... See more keywords
Identification of behenic acid as medicinal food for the diabetes mellitus: structure-based computational approach and molecular dynamics simulation studies
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-022-05060-8
Abstract: Vegetables, fruits, and spices have a pivotal role in maintaining the metabolism and have diversified health welfares. The food products have medicinal values (Medifood) and benefitted prophylactically and simultaneously; health experts recommend them due to… read more here.
Keywords: food; diabetes mellitus; fatty acids; behenic acid ... See more keywords
A systematic review of the quality of reporting of simulation studies about methods for the analysis of complex longitudinal patient-reported outcomes data
Sign Up to like & getrecommendations! Published in 2018 at "Quality of Life Research"
DOI: 10.1007/s11136-018-1861-0
Abstract: PurposeThis study describes the characteristics and quality of reporting for published computer simulation studies about statistical methods to analyze complex longitudinal (i.e., repeated measures) patient-reported outcomes (PROs); we included methods for longitudinal latent variable measurement… read more here.
Keywords: simulation studies; quality reporting; simulation; complex longitudinal ... See more keywords
Molecular dynamics simulation studies of the ε-CL-20/HMX co-crystal-based PBXs with HTPB
Sign Up to like & getrecommendations! Published in 2017 at "Structural Chemistry"
DOI: 10.1007/s11224-017-0930-2
Abstract: Molecular dynamics simulations were carried out to explore a ε-CL-20/HMX (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazaisowurtzitane/1,3,5,7-tetranitro-1,3,5,7- tetrazacyclooctane) co-crystal-based polymer-bonded explosive (PBX) with HTPB (hydroxyl-terminated polybutadiene). The binding energies, pair correlation functions, and mechanical properties of the PBXs were reported. From… read more here.
Keywords: simulation studies; molecular dynamics; dynamics simulation; htpb ... See more keywords
Inhibitory effect of anti-HIV compounds extracted from Indian medicinal plants to retard the replication and transcription process of SARS-CoV-2: an insight from molecular docking and MD-simulation studies
Sign Up to like & getrecommendations! Published in 2021 at "Network Modeling and Analysis in Health Informatics and Bioinformatics"
DOI: 10.1007/s13721-021-00309-3
Abstract: Outbreak of Coronavirus (SARS-CoV-2) has thrown a big challenge to the globe by snatching millions of human lives from the world. In this study, inhibitory efficiency of ten anti-HIV compounds from different Indian medicinal plant… read more here.
Keywords: simulation studies; indian medicinal; anti hiv; sars cov ... See more keywords
Anticipated and perceived personal growth and values in two spaceflight simulation studies
Sign Up to like & getrecommendations! Published in 2021 at "Acta Astronautica"
DOI: 10.1016/j.actaastro.2020.11.029
Abstract: Abstract The purpose of the present study was to explore personal growth and changes in values in crewmembers of two spaceflight simulation studies of different duration. The crewmembers were from different nations and of different… read more here.
Keywords: simulation studies; spaceflight simulation; personal growth; two spaceflight ... See more keywords
Diverse interactions of aggregated insulin with selected coumarin dyes: Time dependent fluorogenicity, simulation studies and comparison with thioflavin T
Sign Up to like & getrecommendations! Published in 2021 at "Dyes and Pigments"
DOI: 10.1016/j.dyepig.2020.108796
Abstract: Abstract In this study, we have compared neutral coumarin based well-known commercially available probes C6, C7 and C545T for fluorogenic response from the aggregated insulin. The immediate fluorogenic responses were comparatively poor from all the… read more here.
Keywords: simulation studies; response; time; aggregated insulin ... See more keywords
In silico modelling and molecular dynamics simulation studies on L-Asparaginase isolated from bacterial endophyte of Ocimum tenuiflorum.
Sign Up to like & getrecommendations! Published in 2018 at "Enzyme and microbial technology"
DOI: 10.1016/j.enzmictec.2018.06.005
Abstract: Bioactive compounds from endophytes have been used to treat various diseases. In the present study, L-Asparaginase producing endophytes were isolated from Ocimum tenuiflorum (Tulasi) from NIT Warangal, Telangana, India to treat Acute Lymphoblastic Leukemia (ALL)… read more here.
Keywords: asparaginase; simulation studies; molecular dynamics; endophyte ... See more keywords
A systematic survey of the methods literature on the reporting quality and optimal methods of handling participants with missing outcome data for continuous outcomes in randomized controlled trials.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of clinical epidemiology"
DOI: 10.1016/j.jclinepi.2017.05.016
Abstract: OBJECTIVE To conduct (1) a systematic survey of the reporting quality of simulation studies dealing with how to handle missing participant data (MPD) in randomized control trials and (2) summarize the findings of these studies.… read more here.
Keywords: quality; simulation studies; randomized controlled; systematic survey ... See more keywords
Molecular dynamics simulation studies of dopamine aqueous solution
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2016.11.079
Abstract: Abstract The structure, transport properties and hydrogen bond dynamics of aqueous dopamine solution were calculated via molecular dynamics simulations. The impact of ascorbic acid and uric acid on the structure of water was also investigated.… read more here.
Keywords: simulation studies; molecular dynamics; studies dopamine; solution ... See more keywords