Molecular Dynamics
Mostrando 1-12 de 1171 artigos, teses e dissertações.
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1. In silico prediction of inhibitory potential of a punicalagin β-anomer against SARS-COV-2 main protease (MPRO)
The pandemic caused by the new coronavirus has resulted in a global health emergency and has prompted an urgent need for new treatment strategies. No target-specific drugs are currently available for SARS-CoV-2, but new drug candidates targeting the viral replication cycle are being explored. A prime target of drug-discovery efforts is the SARS-CoV-2 main pr
Química Nova. Publicado em: 2022
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2. In silico Evaluation of Cucurbit[6]uril as a Potential Detector for Cocaine and Its Adulterants Lidocaine, Caffeine, and Procaine
Illicit drugs and their trafficking require worldwide efforts in investigation, detection, and control. Colorimetric tests are often applied to identify drugs. Cocaine has some well-known adulterants that can provide a false positive response. Cucurbit[6]uril (CB[6]) has been suggested as a potential detector for cocaine and other illicit drugs. This work us
J. Braz. Chem. Soc.. Publicado em: 2021-04
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3. COMPARAÇÃO ENTRE MÉTODOS PARA DETERMINAÇÃO DE CARGAS ATÔMICAS EM SISTEMAS MOLECULARES: A MOLÉCULA N-{N-(PTERINA-7-IL)CARBONILGLICIL}-L-TIROSINA (NNPT)
Selecting a method to compute partial atomic charges is not trivial because different methods usually provide different charge values and there is no consensus on the most useful approach. In this work, Mulliken, MBS, Chelp, Chelpg, MK, Hirshfeld, NPA, DMA and AIM methods were selected to compute atomic charges and electric dipole moment vector of N-{N-(Pter
Quím. Nova. Publicado em: 2021-02
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4. Molecular Modelling Study of Heteroarylamide/Sulfonamide Compounds with Antitrypanosomal Activity
According to the World Health Organization (WHO), Chagas disease (CD), whose etiological agent is the Trypanosoma cruzi (T. cruzi) parasite, affects about eight million people, mainly in Latin America. The cruzain enzyme is highlighted among the main biological targets, since it is the most abundant of the cysteine protease class from T. cruzi and is involve
J. Braz. Chem. Soc.. Publicado em: 2021-01
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5. Agradecimentos aos Pareceristas ad hoc do volume 18 (ano 2020)
According to the World Health Organization (WHO), Chagas disease (CD), whose etiological agent is the Trypanosoma cruzi (T. cruzi) parasite, affects about eight million people, mainly in Latin America. The cruzain enzyme is highlighted among the main biological targets, since it is the most abundant of the cysteine protease class from T. cruzi and is involve
Trab. educ. saúde. Publicado em: 2021-01
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6. THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE
Determining the morphological distribution of hydrogen atoms in calcium silicate hydrate phase (C-S-H) is of great concern but challenging. In this work, based on the stoichiometric composition of (CaO)1.7(SiO2)(H2O)1.8, a series of amorphous Ca1.7•Si•(O)3.7-x•(OH)2x•(H2O)1.8-x models are constructed using Monte Carlo method, where x represents the m
Quím. Nova. Publicado em: 20/07/2020
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7. Understanding Solvent/Bixin Interactions by Raman Spectroscopy
In this work, Raman spectroscopy and density functional theory (DFT) calculations have been used in order to understand the nature of the interaction between the carotenoid bixin and organic solvents with dielectric constant varying from ca. 2 (toluene) to ca. 47 (dimethyl sulfoxide). Raman shifts registered for the main carotenoid marker band, the C=C stret
J. Braz. Chem. Soc.. Publicado em: 2020-07
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8. IMPLEMENTAÇÃO DO CAMPO DE FORÇA CLAYFF NO GROMACS: UMA APLICAÇÃO EM ESTRUTURA DE CAULINITA
Molecular dynamics techniques are increasingly being used for material science studies, being a theoretical approach based on molecular mechanics studies. GROMACS is a free software that allows the development of simulations of various types of molecules, from biological molecules to inorganic structures associated with the area of materials, requiring the s
Quím. Nova. Publicado em: 2020-06
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9. DINÂMICA MOLECULAR REATIVA DA ABERTURA DO ANEL EPÓXI EM REAÇÕES COM POLIAMINA Ellen
The molecular dynamics simulations were used to study the epoxy ring-opening in the determination of kinetic parameters, with a temperature range from 1500 to 2500 K in a 20 x 20 x 20 Å unit cell containing 15 molecules of C2H4O (ethylene oxide) and 35 molecules of CH6N2 (methanediamine). The activation energy values for epoxy and diamine was 66 and 92 kJ m
Quím. Nova. Publicado em: 2020-05
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10. Generation of Yellow Fever virus vaccine in skeletal muscle cells of chicken embryos
BACKGROUND The Yellow Fever (YF) vaccine is produced by the inoculation of embryonated chicken eggs with YF17DD virus on the ninth day of development. Full embryos are collected on the twelfth day of development for vaccine formulation. Skeletal muscle tissue is the main site where biosynthesis of viral particles occurs. OBJECTIVES This study aimed to an
Mem. Inst. Oswaldo Cruz. Publicado em: 09/12/2019
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11. DETERMINAÇÃO DOS PARÂMETROS CINÉTICOS E SIMULAÇÃO COMPUTACIONAL DO PERFLUOROPOLIÉTER (PFPE) EMPREGADO COMO LUBRIFICANTE SINTÉTICO
This work aims to determine the kinetic parameters of the thermal decomposition of a lubricating grease based on perfluoropolyether (PFPE) and the computational simulation of this decomposition. The determination of kinetic parameters of thermal decomposition was done by thermal analysis using thermogravimetry (TG) at different heating rates (β) of 10, 15 a
Quím. Nova. Publicado em: 26/08/2019
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12. Chromosomal distribution of the retroelements Rex 1, Rex 3 and Rex 6 in species of the genus Harttia and Hypostomus (Siluriformes: Loricariidae)
RESUMO Os elementos transponíveis (TE) têm sido amplamente aplicados como marcadores cromossômicos. Contudo, em Loricariidae, há poucas análises de mapeamento físico destes elementos. Considerando a importância de elementos transponíveis para a evolução cromossômica e organização genômica, este trabalho realizou o mapeamento físico cromossômi
Neotrop. ichthyol.. Publicado em: 18/07/2019