نتایج جستجو برای: qmmm docking

تعداد نتایج: 21041  

2016
Anna Valros Camilla Munsterhjelm Laura Hänninen Tiina Kauppinen Mari Heinonen

BACKGROUND Tail biting is a common and serious welfare problem in pig production, causing large economical losses. Tail docking is performed routinely in most EU countries to reduce the tail biting risk. However, tail docking is painful, and does not prevent tail biting totally. The risk factors behind tail docking are multifactorial and most analyses are based on studies using biological or ep...

2003
Chi-Chang J. Ho

An innovative approach to automatic spacecraft docking using a computer vision-based control system is introduced. Precision control of the relative spacecraft velocity is required to achieve "soft" docking with a docking platform on a space station or on another spacecraft. We propose use of a computer vision system as a position and orientation sensor for obtaining feedback information used b...

Journal: :Faraday discussions 2014
Georgios Iakovou Steven Hayward Stephen Laycock

Intermolecular binding underlies every metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs. Molecular docking systems model and simulate these interactions in silico and allow us to study the binding process. Haptic-based docking provides an immersive virtual docking environment where the user can interact with and guide the molecules to t...

Journal: :Physical chemistry chemical physics : PCCP 2017
Nguyen Ngoc Ha Le Minh Cam Nguyen Thi Thu Ha Bee-Min Goh Martin Saunders Zhong-Tao Jiang Mohammednoor Altarawneh Bogdan Z Dlugogorski Mohanad El-Harbawi Chun-Yang Yin

The prevalence of global arsenic groundwater contamination has driven widespread research on developing effective treatment systems including adsorption using various sorbents. The uptake of arsenic-based contaminants onto established sorbents such as activated carbon (AC) can be effectively enhanced via immobilization/impregnation of iron-based elements on the porous AC surface. Recent suggest...

Journal: :Algorithms 2009
Florian Fink Stephan Ederer Wolfram Gronwald

Based on a protein-protein docking approach we have developed a procedure to verify or falsify protein-protein interactions that were proposed by other methods such as yeast-2-hybrid assays. Our method currently utilizes intermolecular energies but can be expanded to incorporate additional terms such as amino acid based pair-potentials. We show some early results that demonstrate the general ap...

Journal: :journal of medical microbiology and infectious diseases 0
mehri habibi department of molecular biology, pasteur institute of iran, tehran, iran mohammad reza asadi karam department of molecular biology, pasteur institute of iran, tehran, iran saeid bouzari department of molecular biology, pasteur institute of iran, tehran, iran

introduction : the innate immune system as the first line of defense against the pathogens recognizes pathogen-associated molecular patterns (pamps) by toll-like receptors (tlrs). interaction of bacterial pamps by tlrs results in activation of innate and acquired immunity. fimh adhesin, a minor component of type 1 fimbriae encoded by uropathogenic escherichia coli (upec) is a pamp of tlr4 that ...

Journal: :the iranian journal of pharmaceutical research 0
sohrab ghanei ghoshkaneh department of chemistry, school of sciences, payam nour university of mashhad, mashhad, iran hossein eshghi department of chemistry, school of sciences, ferdowsi university of mashhad, mashhad, iran mohammad saadatmandzadeh department of chemistry, school of sciences, ferdowsi university of mashhad, mashhad, iran

abstract: objective(s): in recent years, the chemistry of 2-chloroquinoline-3-carbaldehydes have received considerable attention owing to their synthetic and effective biological importance which exhibits a wide variety of biological activity, n1,n4-bis((2-chloroquinolin-3-yl)methylene)benzene-1,4-diamine derivatives that synthesized from 2-chloroquinoline-3-carbaldehydes may have biological ef...

Journal: :research in pharmaceutical sciences 0
ayyub mojaddami 1department of medicinal chemistry and pharmaceutical sciences research centre, school of pharmacy, shiraz university of medical sciences, shiraz, i.r. iran. amirhossein sakhteman 1department of medicinal chemistry and pharmaceutical sciences research centre, school of pharmacy, shiraz university of medical sciences, shiraz, i.r. iran. masood fereidoonnezhad 2department of medicinal chemistry, school of pharmacy, ahvaz jundishapur university of medical sciences, ahvaz, i.r. iran. zeinab faghih 1department of medicinal chemistry and pharmaceutical sciences research centre, school of pharmacy, shiraz university of medical sciences, shiraz, i.r. iran. atena najdian 3department of nuclear pharmacy, school of pharmacy, tehran university of medical sciences, tehran, i.r. iran. soghra khabnadideh 1department of medicinal chemistry and pharmaceutical sciences research centre, school of pharmacy, shiraz university of medical sciences, shiraz, i.r. iran.

aromatase inhibitors (ais) as effective candidates have been used in the treatment of hormone-dependent breast cancer. in this study, we have proposed 300 structures as potential ais and filtered them by lipinski’s rule of five using druglito software. subsequently, they were subjected to docking simulation studies to select the top 20 compounds based on their gibbs free energy changes and also...

Journal: :iranian journal of basic medical sciences 0
ali tayarani department of electrical engineering, ferdosi university of mashad, mashad, iran ali baratian school of pharmacy, mashhad university of medical sciences, mashad, iran mohammad bagher naghibi sistani department of electrical engineering, ferdosi university of mashad, mashad, iran mohammad reza saberi school of pharmacy, mashhad university of medical sciences, mashad, iran zeinab tehranizadeh school of pharmacy, mashhad university of medical sciences, mashad, iran

objective(s): a fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. artificial neural networks (anns) are strong tools for predicting nonlinear functions which are used in this paper to predict binding energy. we proposed a structure that obtains binding energy using physicochemical molecular descriptions of the se...

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