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Molecular modeling studies demonstrate key mutations that could affect the ligand recognition by influenza AH1N1 neuraminidase
(Springer, 2015)
The goal of this study was to identify neuraminidase (NA) residue mutants from human influenza AH1N1 using sequences from 1918 to 2012. Multiple alignment studies of complete NA sequences (5732) were performed. Subsequently, ...
Ab initio molecular dynamics simulations of ti-2 on c-20 collisions and c20ti2 configurations
(AMERICAN CHEMICAL SOCIETY, 2013)
Ab initio molecular dynamics simulations of ti-2 on c-20 collisions and c20ti2 configurations
(AMERICAN CHEMICAL SOCIETY, 2013)
Fator de compressibilidade de um fluido bidimensional
(Sociedade Brasileira de Física, 2021-11-22)
Computer simulations play an important role in science and technology and have become a great teaching tool. In order to contribute to the field of computer simulation teaching applied to condensed matter, this work aims ...
Molecular dynamics simulations of dielectric properties of dimethyl sulfoxide: Comparison between available potentials
(Amer Inst PhysicsWoodbury, 1997)
Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties
(Amer Inst PhysicsMelvilleEUA, 2008)
Interactions in blends of dendronized polymeric nanocomposites with some common drugs
(John Wiley and Sons Inc., 2015)
Insertion and expulsion mechanism of an amphiphile in a membrane mimetic
(Amer Chemical SOC, 2018)
A theoretical study, validated with experimental data, on the mechanism of insertion/expulsion of an amphiphile from its aggregate is presented. Using molecular dynamics (MD), the equilibrium of tetradecyltrimethylammonium ...
Correction to "Conformational Dynamics of the Nicotinic Acetylcholine Receptor Channel: A 35-ns Molecular Dynamics Simulation Study"
(American Chemical Society, 2015-03)
The nicotinic acetylcholine receptor (AChR) is the paradigm of ligand-gated ion channels, integral membrane proteins that mediate fast intercellular communication in response to neurotransmitters. A 35-ns molecular dynamics ...