QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEX

QM/MM MODELING OF TAA IMPRINTED POLYMERS PRE-POLYMERIZATION COMPLEX

A QM/MM method for pre-polymerization complex computer modeling followed by an insilica research of bimolecular properties of imprinted polymers can be applied to optimize and estimate the efficiency of imprinted polymers fabrication and usage under various conditions. Isolated pre-polymerization co...

Full description

Bibliographic Details
Main Authors:	V. V. Barkaline, Y. V. Douhaya, O. A. Kozlova
Format:	Article
Language:	Russian
Published:	The United Institute of Informatics Problems of the National Academy of Sciences of Belarus 2016-09-01
Series:	Informatika
Online Access:	https://inf.grid.by/jour/article/view/30

Similar Items

Qm and qm/mm studies on organic and bioinorganic systems
by: Nonell Canals, Alfons
Published: (2008)

QM/MM modeling of the retinal chromophore in complex environments
by: Démoulin, Baptiste
Published: (2017)

QM and QM/MM studies of ligand binding to myoglobin and haemoglobin
by: Strickland, Nikki
Published: (2006)

Quantifying electronic effects in QM and QM/MM biomolecular modeling with the Fukui function
by: Qi, Helena Wen, et al.
Published: (2020)

Molecular modelling of transition metal complexes with QM/MM methods. Structure and reactivity
by: Ujaque Pérez, Gregori
Published: (1999)

Comparative Computational Approach To Study Enzyme Reactions Using QM and QM-MM Methods
by: Ibrahim Yildiz, et al.
Published: (2018-11-01)

QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase
by: Mario Prejanò, et al.
Published: (2018-06-01)

Implementation and Application of QM/MM Hybrid Methods
by: Sauer, Susanne
Published: (2021)

QM/MM studies of enzyme structure and function
by: Szeto, Michelle Wing Yan
Published: (2008)

Adaptive QM/MM simulations for reactions in solution
by: Várnai, Csilla
Published: (2011)

Etude QM/MM de systèmes bioluminescents
by: Berraud-Pache, Romain
Published: (2017)

Novel QM/MM Investigations of Enzyme Catalysis
by: Williamson, Mark J.
Published: (2008)

QM/MM modelling of mechanisms of flavin-containing enzymes
by: Karabencheva-Christova, Tatyana Georgieva
Published: (2009)

How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase
by: Zhang, Jianyu, et al.
Published: (2017)

On the Difference Between Additive and Subtractive QM/MM Calculations
by: Lili Cao, et al.
Published: (2018-04-01)

QM/MM Calculations with deMon2k
by: Dennis R. Salahub, et al.
Published: (2015-03-01)

Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies
by: Brigitta Elsässer, et al.
Published: (2021-03-01)

The Theory of Ewald Summation Applied to QM/MM Systems
by: Holden, Zachary Conner
Published: (2012)

QM/MM modelling of the reaction mechanism of chorismate synthase and mutase
by: Lawan, Narin
Published: (2010)

Beschreibung dynamischer molekularer Systeme mit effizienten linear-skalierenden QM- und QM/MM-Methoden
by: Flaig, Denis Benjamin
Published: (2012)

Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes
by: Xinsheng Jin, et al.
Published: (2018-05-01)

Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations
by: Xiaoliang Pan, et al.
Published: (2018-09-01)

Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions
by: Mulholland Adrian J
Published: (2007-07-01)

QM/MM Molecular Dynamics Studies of Metal Binding Proteins
by: Pietro Vidossich, et al.
Published: (2014-07-01)

Testing QM/MM Methods Using Free Energy Simulations
by: Shaw, Katherine E.
Published: (2010)

Systematic Quantum Mechanical Region Determination in QM/MM Simulation
by: Karelina, Maria, et al.
Published: (2018)

A QM/MM Derived Polarizable Water Model for Molecular Simulation
by: Koen M. Visscher, et al.
Published: (2018-11-01)

Cytochrome P450 reactivity and specificity from QM/MM modelling
by: Lonsdale, Richard
Published: (2009)

A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water
by: Wang, Lee-Ping, et al.
Published: (2013)

QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I
by: Sonia Jafari, et al.
Published: (2019-01-01)

Probing the Structure of [NiFeSe] Hydrogenase with QM/MM Computations
by: Samah Moubarak, et al.
Published: (2020-01-01)

QM/MM Studies of Contemporary and Novel Membrane Raft Fluorescent Probes
by: Hannah L. Blake, et al.
Published: (2014-07-01)

Analysis of key effects in enzyme-catalysed reactions by QM/MM simulations
by: Ranaghan, Kara Elizabeth
Published: (2006)

Development and application of a QM/MM method for free energy calculations
by: Carter, Michael
Published: (2014)

Spectral Features of Canthaxanthin in HCP2. A QM/MM Approach
by: Kevin Clark, et al.
Published: (2021-04-01)

Electronic Properties of Disordered Organic Semiconductors via QM/MM Simulations
by: Difley, Seth, et al.
Published: (2012)

Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems
by: Romain Berraud-Pache, et al.
Published: (2018-04-01)

Developments in the QM/MM Approach to Modelling Polar Molecules and Applications to HIV-1 Protease
by: Wang, Qiantao
Published: (2009)

New Insights into the Catalytic Mechanism of Aldose Reductase: A QM/MM Study
by: Marie-Pierre Dréanic, et al.
Published: (2017-09-01)

Exploring the RING-catalyzed ubiquitin transfer mechanism by MD and QM/MM calculations.
by: Yunmei Zhen, et al.
Published: (2014-01-01)