Free Energy Calculations
Mostrando 1-12 de 125 artigos, teses e dissertações.
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1. DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2
A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The drugs were submitted to density functional theory calculations to optimize structures and predict binding preferences. The optimized
J. Braz. Chem. Soc.. Publicado em: 2021-08
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2. Reduction Potential of RuIII-Based Complexes with Potential Antitumor Activity and Thermodynamics of their Hydrolysis Reactions and Interactions with Possible Biological Targets: a Theoretical Investigation
In this article density functional theory (DFT)-based calculations were employed to investigate the electrochemistry of the antitumor ruthenium complexes trans-tetrachloro(dimethylsulfoxide)imidazole ruthenate(III) (NAMI-A) and trans-[tetrachlorobis(1.-indazole)ruthenate(III)] (KP1019), their hydrolysis products as well as their interactions with biological
J. Braz. Chem. Soc.. Publicado em: 2019-03
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3. INIBIÇÃO À CORROSÃO DE AÇO-CARBONO EM MEIO SALINO PELO HETEROCICLO ISATINA VEICULADO EM MICROEMULSÕES
Polar microemulsion systems (SME) based on saponified coconut oil (OCS) as surfactant were prepared in order to increase the solubility of the heterocycle isatin (IST) aiming at its application as corrosion inhibitor against AISI 1020 mild steel, in saline medium. The adsorptions phenomena of the tested SME systems (SME-OCS1-IST and SME-OCS2-IST) in the liqu
Quím. Nova. Publicado em: 2017-08
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4. Design of a New Molecularly Imprinted Polymer Selective for Hydrochlorothiazide Based on Theoretical Predictions Using Gibbs Free Energy
A molecularly imprinted polymer (MIP) for the diuretic drug hydrochlorothiazide (HCTZ) based on theoretical predictions was developed. Molecular modeling calculations were performed to study the intermolecular interactions in the pre-polymerization mixture and to select a suitable functional monomer and a porogenic solvent for the synthesis of the MIP. To co
J. Braz. Chem. Soc.. Publicado em: 2016-12
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5. How Accurate is the SMD Model for Predicting Free Energy Barriers for Nucleophilic Substitution Reactions in Polar Protic and Dipolar Aprotic Solvents?
In the past seven years, the SMD (Solvent Model Density) method has been widely used by computational chemists. Thus, assessment on the reliability of this model for modeling chemical process in solution is worthwhile. In this report, it was investigated six anion-molecule nucleophilic substitution reactions in methanol and dipolar aprotic solvents. Geometry
J. Braz. Chem. Soc.. Publicado em: 2016-11
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6. Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors
Reverse transcriptase (RT) is a multifunctional enzyme in the human immunodeficiency virus (HIV)-1 life cycle and represents a primary target for drug discovery efforts against HIV-1 infection. Two classes of RT inhibitors, the nucleoside RT inhibitors (NRTIs) and the nonnucleoside transcriptase inhibitors are prominently used in the highly active antiretrov
Mem. Inst. Oswaldo Cruz. Publicado em: 2015-11
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7. Propriedades relacionadas à acidez e basicidade a partir da abordagem em química computacional
Analytical Chemistry books lack a clear link between thermodynamic and equilibrium approaches involving acids and bases. In this work, theoretical calculations were performed to search for these relations. An excellent relationship was found between difference in Gibbs free energy, ∆G of acid dissociation reaction and ∆G of hydrolysis reaction of the cor
Quím. Nova. Publicado em: 2014
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8. Study of quantum effects in condensed matter thermodynamics : phase transitions at finite temperature / Estudo de efeitos quânticos na termodinâmica da matéria condensada : transições de fase a temperatura finita
Neste trabalho apresentaremos a extensão dos métodos adiabatic switching (AS), reversible scaling (RS) e integração dinâmica de Clausius-Clapeyron (d-CCI) para o formalismo de integral de tragetória. Desenvolvemos programas de Monte Carlo de integrais de trajetória (PIMC) para implementar esses métodos a fim de incluir efeitos quânticos nos cálculo
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 22/06/2012
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9. Analysis of α4 β1integrin specific antagonists binding modes: structural insights by molecular docking, molecular dynamics and linear interaction energy method for free energy calculations
A integrina VLA-4 (integrina α4β1) participa da fisiopatologia de uma grande variedade de doenças, incluindo asma, esclerose múltipla, artrite reumatóide e diabetes. A seletividade de ligantes por essa integrina permanece ainda um problema sem resposta, principalmente devido ao fato das estruturas 3D da maioria delas serem ainda desconhecida. Inicialmen
Journal of the Brazilian Chemical Society. Publicado em: 2010
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10. Absorption spectrum of the ortho-betaine in Water: a Study Theoretical Method using Sequential Monte Carlo/Mechanics Quantum / Espectro de Absorção da Orto-betaína em Água: um Estudo Teórico usando o Método Seqüencial Monte Carlo/Mecânica Quântica
Using sequential Monte Carlo simulation and quantum mechanics calculations(S-QM/MM) based on the TD-DFT methods we have been used to study the solvatochromic shift of the orto-betaine in water. Statistically uncorrelated configurations have been obtained from MC simulations with unpolarized and in-solution polarized solute. To account for the solute electron
Publicado em: 2009
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11. Espectro de Absorção da Orto-betaína em Água: um Estudo Teórico usando o Método Seqüencial Monte Carlo/Mecânica Quântica / Absorption spectrum of the ortho-betaine in Water: a Study Theoretical Method using Sequential Monte Carlo/Mechanics Quantum
Using sequential Monte Carlo simulation and quantum mechanics calculations(S-QM/MM) based on the TD-DFT methods we have been used to study the solvatochromic shift of the orto-betaine in water. Statistically uncorrelated configurations have been obtained from MC simulations with unpolarized and in-solution polarized solute. To account for the solute electron
Publicado em: 2009
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12. Thermodynamic properties of solid FCC C84 based on an analytic mean field approach
The analytic mean field potential (AMFP) approach is applied to the poly-exponential model solid. The analytic expressions for the Helmholtz free energy, internal energy and equation of state (EOS) are derived. The formalism for the case of the double-exponential (DE) model is applied to fcc C84. One set of potential parameters are determined by fitting the
Brazilian Journal of Physics. Publicado em: 2008-12